Search summary:
Session ID: 5cfa13366ed316915b8214d0bdda0514
Search Type: metabolite
Started at: 2009-11-01 12:14:39
Finished at: 2009-11-01 12:15:25
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| 1,2-diol | Checkmol | |
| carboxylic acid ester | Checkmol | |
| primary alcohol | Checkmol | |
| secondary alcohol | Checkmol | |
| Synonym | ||
| (C14-C26) Trialkyl glyceride | Pubchem | |
| (c14-c26)trialkyl Glyceride | Pubchem | |
| Glycerides, C14-26 | Pubchem | |
| CAS | ||
| 68002-72-2 | External | |
| InChI Identifier | ||
InChI=1/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24 -18-19(22)17-21/h19,21-22H,2-18H2,1H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2,3-dihydroxypropyl heptadecanoate | PubChem | |
| Chemical Formula | ||
| C20H40O4 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 344.529200 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 344.292660 | BioSpider | |
| SMILES (Isomeric) | ||
O=C(OCC(O)CO)CCCCCCCCCCCCCCCC |
ChemSpider | |
| SMILES (Canonical) | ||
CCCCCCCCCCCCCCCCC(=O)OCC(CO)O |
PubChem | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 107036 | PubChem | |
| Pubchem Substance ID | ||
| 10234071 | Pubchem | |
| 4266223 | Pubchem | |
| 44436118 | Pubchem | |
| 684239 | Pubchem | |
| 77016614 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00186 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 6.22 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257102898.sdf | Pubchem | |
| Mol File | ||
| 1257102883.mol | Molconvert | |
| Pdb File | ||
| 1257102925.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: a0f9570e61d90b96b57b16b4ef193edb
Search Type: metabolite
Started at: 2009-11-01 12:15:25
Finished at: 2009-11-01 12:16:18
| Field | Result | Source |
|---|---|---|
| Name | ||
| 2,3-Diphosphoglyceric acid | HMDB | |
| HMDB ID | ||
| HMDB01294 | HMDB | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| 2,3-Bisphosphoglycerate (2,3-BPG, also known as 2,3-diphosphoglycerate or 2,3-DPG) is a three carbon isomer of the glycolytic intermediate 1,3-bisphosphoglycerate and is present at high levels in the human red blood cell (RBC | HMDB | |
| erythrocyte)--at the same molar concentration as hemoglobin. It is notable because it binds to deoxygenated hemoglobin in RBCs. In doing so, it allosterically upregulates the ability of RBCs to release oxygen near tissues that need it most. Its function was discovered in 1967 by Reinhold Benesch and Ruth Benesch. | HMDB | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Acyl Phosphates | HMDB | |
| Chemical Species | ||
| carboxylic acid | HMDB | |
| phosphoric acid ester | HMDB | |
| Synonym | ||
| (2R)-2,3-bis(phosphonooxy)-Propanoate | HMDB | |
| (2R)-2,3-bis(phosphonooxy)-Propanoic acid | HMDB | |
| (2R)-2,3-bis(phosphonooxy)propanoic acid | Pubchem | |
| (R)-2,3-bis(phosphonooxy)-Propanoate | HMDB | |
| (R)-2,3-bis(phosphonooxy)-Propanoic acid | HMDB | |
| 2,3-Bisphospho-D-glycerate | HMDB | |
| 2,3-Bisphospho-D-glyceric acid | HMDB | |
| 2,3-Bisphosphoglyceric acid | HMDB | |
| 2,3-Diphospho-D-glycerate | HMDB | |
| 2,3-Diphospho-D-glyceric acid | HMDB | |
| 2,3-Diphospho-D-glyceric acid pentasodium salt | HMDB | |
| 2,3-bis(phosphonooxy)-Propanoate | HMDB | |
| 2,3-bis(phosphonooxy)-Propanoic acid | HMDB | |
| 2,3-disphospho-D-glycerate | HMDB | |
| D-glyceric acid bis | HMDB | |
| D-glyceric acid bis(dihydrogen phosphate) | HMDB | |
| D-greenwald ester | Pubchem | |
| DPG | Pubchem | |
| Diphosphoglycerate | HMDB | |
| Diphosphoglyceric acid | HMDB | |
| Glycerate 2,3-diphosphate | HMDB | |
| Glyceric acid bis(dihydrogen phosphate) | HMDB | |
| Glyceric acid diphosphate | HMDB | |
| Greenwald ester | Pubchem | |
| CAS | ||
| 138-81-8 | External | |
| InChI Identifier | ||
InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H ,4,5)(H2,6,7,8)(H2,9,10,11) |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2,3-diphosphonooxypropanoic acid | HMDB | |
| Chemical Formula | ||
| C3H8O10P2 | HMDB | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 266.037140 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 265.959270 | BioSpider | |
| SMILES (Isomeric) | ||
O=P(O)(OC(C(=O)O)COP(=O)(O)O)O |
ChemSpider | |
| SMILES (Canonical) | ||
OC(=O)C(COP(O)(O)=O)OP(O)(O)=O |
HMDB | |
| Kegg Compound | ||
| C01159 | HMDB | |
| Pubchem Compound ID | ||
| 186004 | HMDB | |
| Pubchem Substance ID | ||
| 17404020 | Pubchem | |
| 24522560 | Pubchem | |
| 26715815 | Pubchem | |
| 33508054 | Pubchem | |
| 4387 | Kegg | |
| 56437590 | Pubchem | |
| 57396012 | Pubchem | |
| 763458 | HMDB | |
| 79806142 | Pubchem | |
| 8144033 | HMDB | |
| 85164856 | Pubchem | |
| OMIM ID | ||
| 102900 | HMDB | |
| 222800 | HMDB | |
| 232800 | HMDB | |
| 261670 | HMDB | |
| ChEBI | ||
| 17720 | Kegg | |
| BioCyc | ||
| 23-DIPHOSPHOGLYCERATE | HMDB | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| 1257102967.html | HMDB | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 9.69 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| -1.55 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257102932.sdf | Pubchem | |
| Mol File | ||
| 1257102927.mol | Molconvert | |
| Pdb File | ||
| 1257102971.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| 2,3-@BPG phosphatase | OMIM | |
| 2,3-@DPG mutase deficiency | OMIM | |
| Adenosine triphosphate, elevated, of erythrocytes | OMIM | |
| BPGM | OMIM | |
| BPGM deficiency 2,3-@bisphosphoglycerate phosphatase | OMIM | |
| Bisphosphoglyceromutase deficiency | OMIM | |
| DPGM deficiency | OMIM | |
| Diphosphoglycerate mutase deficiency of erythrocyte | OMIM | |
| Dpgam deficiency | OMIM | |
| GSD vII | OMIM | |
| GSD x | OMIM | |
| GSD7 | OMIM | |
| Glycogen storage disease vII | OMIM | |
| Glycogen storage disease x | OMIM | |
| Gsd10 | OMIM | |
| Muscle phosphofructokinase deficiency | OMIM | |
| Myopathy due to phosphoglycerate mutase deficiency | OMIM | |
| PFKM deficiency | OMIM | |
| Pgamm deficiency | OMIM | |
| Phosphoglycerate mutase, muscle, deficiency of | OMIM | |
| Pyruvate kinase hyperactivity | OMIM | |
| Tarui disease | OMIM | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
P07738[ UniProt | Analyze ] |
HMDB | |
P15259[ UniProt | Analyze ] |
HMDB | |
P18669[ UniProt | Analyze ] |
HMDB | |
Q5JPN2[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 1551b3a67a93c14d8209bea6f89ae5b7
Search Type: metabolite
Started at: 2009-11-01 12:16:18
Finished at: 2009-11-01 12:16:45
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| carboxylic acid | Checkmol | |
| heterocyclic compound | Checkmol | |
| Synonym | ||
| 2-Pyridinylacetic acid | Pubchem | |
| 2-pyridineacetic Acid | Pubchem | |
| CAS | ||
| 13115-43-0 | External | |
| InChI Identifier | ||
InChI=1/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10) |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2-pyridin-2-ylacetic acid | PubChem | |
| Chemical Formula | ||
| C7H7NO2 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 137.135980 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 137.047680 | BioSpider | |
| SMILES (Isomeric) | ||
O=C(O)Cc1ncccc1 |
ChemSpider | |
| SMILES (Canonical) | ||
C1=CC=NC(=C1)CC(=O)O |
PubChem | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 85318 | PubChem | |
| Pubchem Substance ID | ||
| 10221210 | Pubchem | |
| 10374445 | Pubchem | |
| 15242954 | Pubchem | |
| 3733542 | Pubchem | |
| 44416787 | Pubchem | |
| 5359317 | Pubchem | |
| 764147 | Pubchem | |
| 79602662 | Pubchem | |
| 82359413 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 63.5 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 0.57 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257102990.sdf | Pubchem | |
| Mol File | ||
| 1257102980.mol | Molconvert | |
| Pdb File | ||
| 1257103005.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: c68a787861b145225bf9cf4cd0db5088
Search Type: metabolite
Started at: 2009-11-01 12:16:45
Finished at: 2009-11-01 12:17:36
| Field | Result | Source |
|---|---|---|
| Name | ||
| 4-oxo-Retinoic acid | HMDB | |
| HMDB ID | ||
| HMDB06285 | HMDB | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| 4-oxo-Retinoic acid is a biologically active geometric isomer of retinoic acid (RA). 4-oxo-retinoic acid is generated from its precursor canthaxanthin and enhances gap junctional communication in cells. Metabolic transformation of all-trans RA to 4-hydroxylated RA appears to be primarily catalyzed by the cytochrome P 450 (CYP) 26AI in human skin cells. Cellular levels of all-trans RA are meticulously regulated utilizing an array of systems to balance uptake, biosynthesis, catabolism, and efflux transport. RA is a critical regulator of gene expression during embryonic development and in the maintenance of adult epithelial tissues. (PMID: 8794203, 7893159, 17330217, 16778795, 17460545) | HMDB | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Retinoids | HMDB | |
| Chemical Species | ||
| alkene | HMDB | |
| carboxylic acid | HMDB | |
| ketone | HMDB | |
| Synonym | ||
| 4-Ketoretinoate | HMDB | |
| 4-Ketoretinoic acid | HMDB | |
| 4-Oxo-all-trans-retinoate | HMDB | |
| 4-Oxo-all-trans-retinoic acid | HMDB | |
| 4-Oxoretinoate | HMDB | |
| 4-Oxoretinoic acid | HMDB | |
| 4-Oxotretinoin | HMDB | |
| 4-keto-Retinoate | HMDB | |
| 4-keto-Retinoic acid | HMDB | |
| 4-oxo-Tretinoin | Pubchem | |
| Retinoic acid, 4-oxo- | Pubchem | |
| all-trans-4-Oxo-retinoic acid | Pubchem | |
| all-trans-4-Oxoretinoate | HMDB | |
| all-trans-4-Oxoretinoic acid | HMDB | |
| CAS | ||
| 38030-57-8 | External | |
| InChI Identifier | ||
InChI=1/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21) 11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14- 7+,15-13+ |
World Wide Molecular Matrix | |
| IUPAC | ||
| (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid | HMDB | |
| Chemical Formula | ||
| C20H26O3 | HMDB | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 314.418640 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 314.188200 | BioSpider | |
| SMILES (Isomeric) | ||
O=C1\C(=C(\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C(C)(C)CC1)C |
ChemSpider | |
| SMILES (Canonical) | ||
CC(C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC(C)=CC(O)=O |
HMDB | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 6437063 | HMDB | |
| Pubchem Substance ID | ||
| 11967685 | HMDB | |
| 14825854 | HMDB | |
| 24702089 | HMDB | |
| 43030186 | HMDB | |
| 50044411 | Pubchem | |
| 51091001 | Pubchem | |
| 57367826 | Pubchem | |
| 682313 | HMDB | |
| 75953387 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| 1175-179 oC [Mironova, E. V. | HMDB | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0062 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 2.8 [Predicted by PubChem via XLOGP] | HMDB | |
| 4.94 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103011.sdf | Pubchem | |
| Mol File | ||
| 1257103006.mol | Molconvert | |
| Pdb File | ||
| 1257103051.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 42896714735755dc5d56aaaa86f47b0a
Search Type: metabolite
Started at: 2009-11-01 12:17:36
Finished at: 2009-11-01 12:18:44
| Field | Result | Source |
|---|---|---|
| Name | ||
| Acetone | HMDB | |
| HMDB ID | ||
| HMDB01659 | HMDB | |
| Bigg ID | ||
| 34257 | BIGG | |
| Description | ||
| Acetone is a good solvent for most plastics and synthetic fibres including those used in laboratory bottles made of polystyrene, polycarbonate and some types of polypropylene. It is ideal for thinning fiberglass resin, cleaning fiberglass tools and dissolving two-part epoxies and superglue before hardening. It is used as a volatile component of some paints and varnishes. As a heavy-duty degreaser, it is useful in the preparation of metal prior to painting; it also thins polyester resins, vinyl and adhesives. | Wikipedia | |
| Acetone is often the primary component in cleaning agents such as nail polish remover. Ethyl acetate, another organic solvent, is sometimes used as well. Acetone is a component of superglue remover and it easily removes residues from glass and porcelain. | Wikipedia | |
| Acetone is one of the ketone bodies produced during ketoacidosis. Acetone is not regarded as a waste product of metabolism. However, its physiological role in biochemical machinery is not clear. A model for the role of acetone metabolism is presented that orders the events occurring in acetonemia in sequence: in diabetic ketosis or starvation, ketone body production (b-hydroxy-butyrate, acetoacetate) provides fuel for vital organs (heart, brain . . .) raising the chance of survival of the metabolic catastrophe. However, when ketone body production exceeds the degrading capacity, the accumulating acetoacetic acid presents a new challenge to the pH regulatory system. Acetone production and its further degradation to C3 fragments fulfill two purposes: the maintenance of pH buffering capacity and provision of fuel for peripheral tissues. Since ketosis develops under serious metabolic circumstances, all the mechanisms that balance or moderate the effects of ketosis enhance the chance for survival. From this point of view, the theory that transportable C3 fragments can serve as additional nutrients is a novel view of acetone metabolism which introduces a new approach to the study of acetone degradation, especially in understanding its physiological function and the interrelationship between liver and peripheral tissues. (PMID 10580530). Acetone is typically derived from acetoacetate through the action of microbial acetoacetate decarboxylases found in gut microflora. In chemistry, acetone is the simplest representative of the ketones. Acetone is a colorless, mobile, flammable liquid readily soluble in water, ethanol, ether, etc., and itself serves as an important solvent. Acetone is an irritant and inhalation may lead to hepatotoxic effects (causing liver damage). | HMDB | |
| Acetone is the organic compound with the formula OC(CH3)2. This colorless, mobile, flammable liquid is the simplest example of the ketones. Owing to the fact that acetone is miscible with water it serves as an important solvent in its own right, typically as the solvent of choice for cleaning purposes in the laboratory. More than 3 million tonnes are produced annually, mainly as a precursor to polymers. Familiar household uses of acetone are as the active ingredient in nail polish remover and as paint thinner and sanitary cleaner/nail polish remover base. It is a common building block in organic chemistry. In addition to being manufactured, acetone also occurs naturally, even being biosynthesized in small amounts in the human body. | Wikipedia | |
| Bisphenol-A is a component of many polymers such as polycarbonates, polyurethanes, and epoxy resins. | Wikipedia | |
| In the laboratory, acetone is used as a polar aprotic solvent in a variety of organic reactions, such as SN2 reactions. The use of acetone solvent is also critical for the Jones oxidation. It is a common solvent for rinsing laboratory glassware because of its low cost, volatility, and ability to form a low boiling temperature azeotrope with water. For similar reasons, acetone is also used as a drying agent. Acetone can be cooled with dry ice to -78 °C without freezing; acetone/dry ice baths are commonly used to conduct reactions at low temperatures. Acetone is fluorescent under ultraviolet light, and its vapor may be used as a fluorescent tracer in fluid flow experiments. Acetone should never be used in ultrasonic cleaning applications due to dangers associated with flash point ignition and health concerns. | Wikipedia | |
| When oxidized, acetone forms acetone peroxide as a byproduct, which is a highly unstable compound. It may be formed accidentally, e.g. when waste hydrogen peroxide is poured into waste solvent containing acetone. Acetone peroxide is more than ten times as friction and shock sensitive as nitroglycerin. Due to its instability, it is rarely used, despite its easy chemical synthesis. | Wikipedia | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Aldehydes and Ketones | NuGO | |
| Ketones | HMDB | |
| Chemical Species | ||
| ketone | HMDB | |
| Synonym | ||
| β-ketopropane | NIST | |
| (CH3)2CO | NIST | |
| .beta.-ketopropane | Pubchem | |
| 2-propanone | BIGG | |
| ACETONE-D6 | Pubchem | |
| ACN | Pubchem | |
| Aceton | Pubchem | |
| Aceton (german, dutch, polish) | NCI | |
| Aceton [german, dutch, polish] | Pubchem | |
| Acetone (NF) | Pubchem | |
| Acetone (TN) | Pubchem | |
| Acetone (natural) | Pubchem | |
| Acetone [UN1090] [Flammable liquid] | Pubchem | |
| Acetone oil | NIST | |
| Acetone, HPLC | Pubchem | |
| Acetone, acs | Pubchem | |
| Acetonum | DPD | |
| Azeton | Pubchem | |
| B-ketopropane | HMDB | |
| Beta-ketopropane | HMDB | |
| Caswell No. 004 | Pubchem | |
| Chevron acetone | NIST | |
| Dimethyl formaldehyde | Pubchem | |
| Dimethyl ketone | BIGG | |
| Dimethylcetone | Pubchem | |
| Dimethylformaldehyde | HMDB | |
| Dimethylketal | NIST | |
| Dimethylketon | Pubchem | |
| Dimethylketone | Pubchem | |
| FEMA No. 3326 | Pubchem | |
| HSDB 41 | Pubchem | |
| IPA | Pubchem | |
| InChI=1/C3H6O/c1-3(2)4/h1-2H | Pubchem | |
| Ketone propane | NIST | |
| Ketone, dimethyl | Pubchem | |
| Ketone, dimethyl- | NIST | |
| Methyl ketone | HMDB | |
| Propanon | Pubchem | |
| Propanone | HMDB | |
| Pyroacetic acid | Pubchem | |
| Pyroacetic ether | HMDB | |
| RCRA waste no. U002 | Pubchem | |
| Rcra waste number U002 | NIST | |
| Sasetone | NIST | |
| UNII-1364PS73AF | Pubchem | |
| WLN: 1V1 | Pubchem | |
| acetone (ACD/Name 4.0) | NCI | |
| nchem.180-comp8 | Pubchem | |
| propan-2-one | NIST | |
| CAS | ||
| 67-64-1 | External | |
| InChI Identifier | ||
InChI=1/C3H6O/c1-3(2)4/h1-2H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| Acetone | HMDB | |
| Chemical Formula | ||
| C3H6O | BIGG | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 58.079140 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 58.041870 | BioSpider | |
| SMILES (Isomeric) | ||
O=C(C)C |
ChemSpider | |
| SMILES (Canonical) | ||
CC(C)=O |
HMDB | |
| Kegg Compound | ||
| C00207 | HMDB | |
| Pubchem Compound ID | ||
| 180 | HMDB | |
| Pubchem Substance ID | ||
| 10330245 | HMDB | |
| 10532484 | HMDB | |
| 11110282 | HMDB | |
| 12055645 | HMDB | |
| 14709634 | HMDB | |
| 149126 | HMDB | |
| 15119586 | HMDB | |
| 17389680 | HMDB | |
| 2092 | HMDB | |
| 3136689 | HMDB | |
| 3507 | Kegg | |
| 36531836 | Pubchem | |
| 36532531 | Pubchem | |
| 36532732 | Pubchem | |
| 36533159 | Pubchem | |
| 36533588 | Pubchem | |
| 36534531 | Pubchem | |
| 36534915 | Pubchem | |
| 36535179 | Pubchem | |
| 36536029 | Pubchem | |
| 36536337 | Pubchem | |
| 36537025 | Pubchem | |
| 36537231 | Pubchem | |
| 36537435 | Pubchem | |
| 36537643 | Pubchem | |
| 36537807 | Pubchem | |
| 36537978 | Pubchem | |
| 36538148 | Pubchem | |
| 36538181 | Pubchem | |
| 36538230 | Pubchem | |
| 36538300 | Pubchem | |
| 36538776 | Pubchem | |
| 36539473 | Pubchem | |
| 36539596 | Pubchem | |
| 36539865 | Pubchem | |
| 36540020 | Pubchem | |
| 36540322 | Pubchem | |
| 36540758 | Pubchem | |
| 36540891 | Pubchem | |
| 36541108 | Pubchem | |
| 36541164 | Pubchem | |
| 36541269 | Pubchem | |
| 36541358 | Pubchem | |
| 36541521 | Pubchem | |
| 37370966 | Pubchem | |
| 37904433 | Pubchem | |
| 37904596 | Pubchem | |
| 37904823 | Pubchem | |
| 37905278 | Pubchem | |
| 37907420 | Pubchem | |
| 37910078 | Pubchem | |
| 37910676 | Pubchem | |
| 37910755 | Pubchem | |
| 37911008 | Pubchem | |
| 37911170 | Pubchem | |
| 37911217 | Pubchem | |
| 37911705 | Pubchem | |
| 37911834 | Pubchem | |
| 37911850 | Pubchem | |
| 37912174 | Pubchem | |
| 37912675 | Pubchem | |
| 37913167 | Pubchem | |
| 37913341 | Pubchem | |
| 37913494 | Pubchem | |
| 37913588 | Pubchem | |
| 37913763 | Pubchem | |
| 37913973 | Pubchem | |
| 37914509 | Pubchem | |
| 37914545 | Pubchem | |
| 37914635 | Pubchem | |
| 37914816 | Pubchem | |
| 37915806 | Pubchem | |
| 37916402 | Pubchem | |
| 37916587 | Pubchem | |
| 39989980 | Pubchem | |
| 423977 | HMDB | |
| 48414674 | Pubchem | |
| 48414925 | Pubchem | |
| 48416756 | Pubchem | |
| 48421275 | Pubchem | |
| 48422766 | Pubchem | |
| 48424780 | Pubchem | |
| 4868072 | HMDB | |
| 49746572 | Pubchem | |
| 49855698 | Pubchem | |
| 53789240 | Pubchem | |
| 57309169 | Pubchem | |
| 57320017 | Pubchem | |
| 57647700 | Pubchem | |
| 57648065 | Pubchem | |
| 57648209 | Pubchem | |
| 57648660 | Pubchem | |
| 57648686 | Pubchem | |
| 57649182 | Pubchem | |
| 57649966 | Pubchem | |
| 57649979 | Pubchem | |
| 57650186 | Pubchem | |
| 57651413 | Pubchem | |
| 57652010 | Pubchem | |
| 57652080 | Pubchem | |
| 587308 | HMDB | |
| 74912918 | Pubchem | |
| 7849370 | HMDB | |
| 7885690 | HMDB | |
| 81060476 | Pubchem | |
| 81061514 | Pubchem | |
| 8144797 | HMDB | |
| 8150492 | HMDB | |
| 819774 | HMDB | |
| 819787 | HMDB | |
| 819788 | HMDB | |
| 820460 | HMDB | |
| 820461 | HMDB | |
| 824699 | HMDB | |
| 831787 | HMDB | |
| 832433 | HMDB | |
| 83426887 | Pubchem | |
| 835527 | HMDB | |
| 837623 | HMDB | |
| 841343 | HMDB | |
| 85083219 | Pubchem | |
| 85083220 | Pubchem | |
| 85083221 | Pubchem | |
| 85083222 | Pubchem | |
| 85083223 | Pubchem | |
| 85083224 | Pubchem | |
| 85083225 | Pubchem | |
| 85083226 | Pubchem | |
| 85083227 | Pubchem | |
| OMIM ID | ||
| 182270 | HMDB | |
| 240600 | HMDB | |
| ChEBI | ||
| 15347 | HMDB | |
| BioCyc | ||
| 1-ACYL-GLYCERONE-3-PHOSPHATE | BioCyc | |
| Wikipedia | ||
| Acetone | HMDB | |
| Melting Point | ||
| -94.8 oC | HMDB | |
| Charge | ||
| 0 | BIGG | |
| State | ||
| Liquid | HMDB | |
| MSDS Link | ||
| 1257103111.pdf | www.sciencelab.com | |
| Experimental Water Solubility | ||
| 1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)] | PhysProp | |
| Predicted Water Solubility | ||
| 193 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| -0.24 [HANSCH,C ET AL. (1995)] | PhysProp | |
| Predicted LogP | ||
| -0.29 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| 20 | PhysProp | |
| SDF File | ||
| 1257103067.sdf | Pubchem | |
| Mol File | ||
| 1257103058.mol | Molconvert | |
| Pdb File | ||
| 1257103115.pdb | Molconvert | |
| Mass Spec File | ||
| 1257103117.gif | HMDB | |
| Associated Disorder | ||
| Adrenoleukodystrophy, neonatal | Metagene | |
| Chondrodystrophia calcificans congenita | Metagene | |
| GSD 0a | OMIM | |
| Glycogen storage disease 0, liver | OMIM | |
| Gsd0a | OMIM | |
| Hypoglycemia with deficiency of glycogen synthetase in the liver | OMIM | |
| Infantile refsum's disease | Metagene | |
| Liver glycogen storage disease 0 | OMIM | |
| Liver glycogen synthase deficiency | OMIM | |
| Triosephosphate isomerase | Metagene | |
| Tyrosinemia I | Metagene | |
| Zellweger syndrome | Metagene | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
Q88Y76[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| cytosol | BIGG | |
| extra-organism | BIGG | |
| mitochondria | BIGG | |
| Reaction (query compound consumed) | ||
| acetone monooxygenase | BIGG | |
| Reaction (query compound produced) | ||
| Acetoacetate decarboxylation (irreversible), mitochondrial | BIGG | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Acetone exchange | BIGG | |
| Reaction (query compound is transported across a membrane) | ||
| acetone mitochondrial transport via proton symport | BIGG | |
| acetone transport via proton symport | BIGG |
Search summary:
Session ID: c5145d3a6ea13bf80351e2038e999e5c
Search Type: metabolite
Started at: 2009-11-01 12:18:44
Finished at: 2009-11-01 12:19:51
| Field | Result | Source |
|---|---|---|
| Name | ||
| Adenine | HMDB | |
| HMDB ID | ||
| HMDB00034 | HMDB | |
| Bigg ID | ||
| 34039 | BIGG | |
| Description | ||
| Adenine (sometimes known as vitamin B4) combines with the sugar ribose to form adenosine, which in turn can be bonded with from one to three phosphoric acid units, yielding AMP, ADP and ATP . These adenine derivatives perform important functions in cellular metabolism. Adenine is one of four nitrogenous bases utilized in the synthesis of nucleic acids. A modified form of adenosine monophosphate (cyclic AMP) is an imporant secondary messenger in the propagation of many hormonal stimuli. Adenine is an integral part of the structure of many coenzymes. Adenosine (adenine with a ribose group) causes transient heart block in the AV node of the heart. In individuals suspected of suffering from a supraventricular tachycardia (SVT), adenosine is used to help identify the rhythm. Certain SVTs can be successfully terminated with adenosine. | DrugBank | |
| Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose. It forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. | Wikipedia | |
| Adenine is a nucleobase (a purine derivative) with a variety of roles in biochemistry including cellular respiration, in the form of both the energy-rich adenosine triphosphate (ATP) and the cofactors nicotinamide adenine dinucleotide (NAD) and flavin adenine dinucleotide (FAD), and protein synthesis, as a chemical component of DNA and RNA. The shape of adenine is complementary to either thymine in DNA or uracil in RNA. | Wikipedia | |
| Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose | HMDB | |
| Adenine is one of the two purine nucleobases (the other being guanine) used in forming nucleotides of the nucleic acids. In DNA, adenine binds to thymine via two hydrogen bonds to assist in stabilizing the nucleic acid structures. In RNA, which is used for protein synthesis, adenine binds to uracil. | Wikipedia | |
| In older literature, adenine was sometimes called Vitamin B4. It is no longer considered a true vitamin or part of the Vitamin B complex. However, two B vitamins, niacin and riboflavin, bind with adenine to form the essential cofactors nicotinamide adenine dinucleotide (NAD) and flavin adenine dinucleotide (FAD), respectively. Hermann Emil Fischer was one of the early scientists to study adenine. | Wikipedia | |
| it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339) | HMDB | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Purines and Purine Derivatives | HMDB | |
| Purines and Pyrimidines | NuGO | |
| Chemical Species | ||
| aromatic compound | HMDB | |
| heterocyclic compound | HMDB | |
| primary amine | HMDB | |
| primary aromatic amine | HMDB | |
| Synonym | ||
| 1,6-Dihydro-6-iminopurine | HMDB | |
| 1H-Purin-6-amine (9CI) | Pubchem | |
| 1H-Purine, 6-amino | Pubchem | |
| 1H-Purine, 6-amino- | NIST | |
| 1H-Purine-6-amine | HMDB | |
| 1h-purin-6-amine | BIGG | |
| 1jys | Pubchem | |
| 1nli | Pubchem | |
| 1wei | Pubchem | |
| 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE | Pubchem | |
| 2-aminopurine | Pubchem | |
| 3, 6-Dihydro-6-iminopurine | NCI | |
| 3,6-Dihydro-6-iminopurine | HMDB | |
| 6-Amino-1H-purine | HMDB | |
| 6-Amino-3H-purine | HMDB | |
| 6-Amino-7H-purine | HMDB | |
| 6-Amino-9H-purine | HMDB | |
| 6-amino-Purine | HMDB | |
| 6-aminopurine | BIGG | |
| 7H-Purin-6-amine | Pubchem | |
| 9H-Purin-6-amine | HMDB | |
| 9H-Purin-6-yl-amin | HMDB | |
| 9H-Purine, 1, 6-dihydro-6-imino- | NCI | |
| 9H-Purine, 1,6-dihydro-6-imino- | NIST | |
| 9H-Purine-6-amine | HMDB | |
| 9H-purin-6-amine (ACD/Name 4.0) | NCI | |
| 9H-purin-6-ylamine | HMDB | |
| 9H-purin-6-ylamine (ACD/Name 4.0) | NCI | |
| A, ade, adeninimine | BIGG | |
| A2426_SIGMA | Pubchem | |
| A2786_SIGMA | Pubchem | |
| A5665_SIGMA | Pubchem | |
| A8626_SIGMA | Pubchem | |
| ABG | Pubchem | |
| ADE | HMDB | |
| ANE | Pubchem | |
| ANP | Pubchem | |
| Adenin | HMDB | |
| Adenine (8CI) | Pubchem | |
| Adenine (jan/usp) | Pubchem | |
| Adenine (van ) | NCI | |
| Adenine (van) | NCI | |
| Adenine [jan] | Pubchem | |
| Adenine-8-14C | Pubchem | |
| Adenine-ring | Pubchem | |
| Adeninimine | HMDB | |
| Leuco-4 | NIST | |
| Leucon | Pubchem | |
| Leucon (TN) | Pubchem | |
| Pedatisectine b | Pubchem | |
| Purine, 6-amino- | NIST | |
| USAF CB-18 | NIST | |
| Vitamin-?B4 | Pubchem | |
| nchembio.186-comp107 | Pubchem | |
| nchembio.2007.56-comp15 | Pubchem | |
| vitamin b4 | BIGG | |
| CAS | ||
| 73-24-5 | External | |
| InChI Identifier | ||
InChI=1/C5H4N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H2,6,8,9,10) |
World Wide Molecular Matrix | |
| IUPAC | ||
| 7H-purin-6-amine | HMDB | |
| Chemical Formula | ||
| C5H5N5 | BIGG | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 135.126700 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 135.054500 | BioSpider | |
| SMILES (Isomeric) | ||
n1c(c2c(nc1)ncn2)N |
ChemSpider | |
| SMILES (Canonical) | ||
NC1=NC=NC2=C1NC=N2 |
HMDB | |
| Kegg Compound | ||
| C00147 | HMDB | |
| Pubchem Compound ID | ||
| 190 | HMDB | |
| Pubchem Substance ID | ||
| 10317179 | HMDB | |
| 10322142 | HMDB | |
| 10408453 | HMDB | |
| 10534154 | HMDB | |
| 11341806 | HMDB | |
| 11361989 | HMDB | |
| 11364000 | HMDB | |
| 11364970 | HMDB | |
| 11366562 | HMDB | |
| 11367532 | HMDB | |
| 11369124 | HMDB | |
| 11370094 | HMDB | |
| 11371752 | HMDB | |
| 11373133 | HMDB | |
| 11375582 | HMDB | |
| 11375694 | HMDB | |
| 11377286 | HMDB | |
| 11378265 | HMDB | |
| 11405393 | HMDB | |
| 11484162 | HMDB | |
| 11487391 | HMDB | |
| 11488399 | HMDB | |
| 11490432 | HMDB | |
| 11493705 | HMDB | |
| 11494920 | HMDB | |
| 11537598 | HMDB | |
| 12016036 | HMDB | |
| 14710372 | Pubchem | |
| 14747713 | Pubchem | |
| 149245 | HMDB | |
| 15970681 | Pubchem | |
| 17404046 | Pubchem | |
| 2101 | HMDB | |
| 2102 | HMDB | |
| 24438567 | Pubchem | |
| 24890656 | Pubchem | |
| 24890691 | Pubchem | |
| 24891010 | Pubchem | |
| 24891349 | Pubchem | |
| 25621762 | Pubchem | |
| 26612075 | Pubchem | |
| 26679240 | Pubchem | |
| 26702495 | Pubchem | |
| 26703394 | Pubchem | |
| 26707084 | Pubchem | |
| 26708246 | Pubchem | |
| 26713087 | Pubchem | |
| 26717510 | Pubchem | |
| 26717513 | Pubchem | |
| 26737210 | Pubchem | |
| 26737212 | Pubchem | |
| 26746556 | Pubchem | |
| 26748402 | Pubchem | |
| 26748403 | Pubchem | |
| 29203824 | Pubchem | |
| 29211862 | Pubchem | |
| 29211899 | Pubchem | |
| 31299589 | Pubchem | |
| 3135000 | HMDB | |
| 3447 | Kegg | |
| 35231866 | Pubchem | |
| 35233463 | Pubchem | |
| 35233535 | Pubchem | |
| 35233555 | Pubchem | |
| 35233598 | Pubchem | |
| 35233632 | Pubchem | |
| 35233848 | Pubchem | |
| 35233934 | Pubchem | |
| 35233973 | Pubchem | |
| 35233975 | Pubchem | |
| 35234230 | Pubchem | |
| 35234920 | Pubchem | |
| 35235256 | Pubchem | |
| 35236319 | Pubchem | |
| 35236386 | Pubchem | |
| 35236525 | Pubchem | |
| 35236905 | Pubchem | |
| 35236950 | Pubchem | |
| 35237039 | Pubchem | |
| 36518067 | Pubchem | |
| 36518267 | Pubchem | |
| 36518991 | Pubchem | |
| 36522391 | Pubchem | |
| 36536700 | Pubchem | |
| 36663287 | Pubchem | |
| 46200961 | Pubchem | |
| 46392320 | Pubchem | |
| 46392627 | Pubchem | |
| 46393497 | Pubchem | |
| 46507319 | Pubchem | |
| 47193680 | Pubchem | |
| 47211621 | Pubchem | |
| 47589306 | Pubchem | |
| 47811109 | Pubchem | |
| 48185330 | Pubchem | |
| 48334856 | Pubchem | |
| 48415517 | Pubchem | |
| 48426130 | Pubchem | |
| 48426131 | Pubchem | |
| 49661534 | Pubchem | |
| 49693205 | Pubchem | |
| 49830012 | Pubchem | |
| 49834928 | Pubchem | |
| 49865026 | Pubchem | |
| 50107394 | Pubchem | |
| 50240493 | Pubchem | |
| 5344002 | HMDB | |
| 53812922 | Pubchem | |
| 5385494 | HMDB | |
| 56276308 | Pubchem | |
| 57269398 | Pubchem | |
| 57320025 | Pubchem | |
| 57410679 | Pubchem | |
| 57566574 | Pubchem | |
| 58024330 | Pubchem | |
| 584702 | HMDB | |
| 585680 | HMDB | |
| 589178 | HMDB | |
| 610762 | HMDB | |
| 7847102 | HMDB | |
| 7885703 | HMDB | |
| 7885710 | HMDB | |
| 7885885 | HMDB | |
| 7987265 | HMDB | |
| 8025303 | HMDB | |
| 81044587 | Pubchem | |
| 81062904 | Pubchem | |
| 8144939 | HMDB | |
| 8150497 | HMDB | |
| 820745 | HMDB | |
| 822025 | HMDB | |
| 823157 | HMDB | |
| 823493 | HMDB | |
| 823652 | HMDB | |
| 823885 | HMDB | |
| 825880 | HMDB | |
| 826232 | HMDB | |
| 826914 | HMDB | |
| 827713 | HMDB | |
| 828509 | HMDB | |
| 828511 | HMDB | |
| 830162 | HMDB | |
| 830693 | HMDB | |
| 830718 | HMDB | |
| 830741 | HMDB | |
| 830750 | HMDB | |
| 832226 | HMDB | |
| 836808 | HMDB | |
| 841461 | HMDB | |
| 85083381 | Pubchem | |
| 855041 | HMDB | |
| OMIM ID | ||
| 102600 | HMDB | |
| 103220 | HMDB | |
| ChEBI | ||
| 16708 | HMDB | |
| BioCyc | ||
| ADENINE | HMDB | |
| Wikipedia | ||
| Adenine | HMDB | |
| Melting Point | ||
| 360 oC | HMDB | |
| Charge | ||
| 0 | BIGG | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| 1257103175.pdf | www.sciencelab.com | |
| 1257103177.html | HMDB | |
| Experimental Water Solubility | ||
| 1.03 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] | PhysProp | |
| Predicted Water Solubility | ||
| 11.5 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| -0.09 [HANSCH,C ET AL. (1995)] | PhysProp | |
| Predicted LogP | ||
| -0.38 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| 4.15 | PhysProp | |
| SDF File | ||
| 1257103131.sdf | Pubchem | |
| Mol File | ||
| 1257103159.mol | Molconvert | |
| Pdb File | ||
| 1257103178.pdb | Molconvert | |
| Mass Spec File | ||
| 1257103180.gif | HMDB | |
| Associated Disorder | ||
| ANT | OMIM | |
| ANT1 | OMIM | |
| Aac1 adenine nucleotide translocator deficiency | OMIM | |
| Adenine nucleotide translocator 1 | OMIM | |
| Adenine phosphoribosyltransferase | OMIM | |
| Adenine phosphoribosyltransferase deficiency (aprt) | Metagene | |
| Adp/atp carrier 1 | OMIM | |
| Adp/atp translocase 1 | OMIM | |
| Adp/atp translocator of skeletal muscle | OMIM | |
| Aprt deficiency | OMIM | |
| Aprt urolithiasis, 2,8-@dihydroxyadenine | OMIM | |
| Nephrolithiasis, dha | OMIM | |
| Slc25a4 | OMIM | |
| Solute carrier family 25 (mitochondrial carrier, adenine nucleotide translocator), member 4 | OMIM | |
| Urolithiasis, dha | OMIM | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
P00491[ UniProt | Analyze ] |
HMDB | |
P00492[ UniProt | Analyze ] |
HMDB | |
P07741[ UniProt | Analyze ] |
HMDB | |
P19971[ UniProt | Analyze ] |
HMDB | |
P47989[ UniProt | Analyze ] |
HMDB | |
Q13126[ UniProt | Analyze ] |
HMDB | |
Q14542[ UniProt | Analyze ] |
HMDB | |
Q9BY49[ UniProt | Analyze ] |
HMDB | |
Q9BZD2[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| cytosol | BIGG | |
| extra-organism | BIGG | |
| lysosome | BIGG | |
| Reaction (query compound consumed) | ||
| adenine phosphoribosyltransferase | BIGG | |
| Reaction (query compound produced) | ||
| 5-methylthioadenosine phosphorylase | BIGG | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Adenine exchange | BIGG | |
| purine-nucleoside phosphorylase (Adenosine) | BIGG | |
| purine-nucleoside phosphorylase (Deoxyadenosine) | BIGG | |
| Reaction (query compound is transported across a membrane) | ||
| adenine facilated transport from lysosome | BIGG | |
| adenine reversible transport, cytosol | BIGG |
Search summary:
Session ID: c9ce2c9d3fccb732c4f0204b9401dabb
Search Type: metabolite
Started at: 2009-11-01 12:19:52
Finished at: 2009-11-01 12:21:01
| Field | Result | Source |
|---|---|---|
| Name | ||
| Literature | PubChem | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| azide | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| phosphoric acid ester | Checkmol | |
| Synonym | ||
| 3'-Azido-3'-deoxythymidine 5'-diphosphate | Pubchem | |
| Aztdp | Pubchem | |
| Thymidine 5'-(trihydrogen diphosphate), 3'-azido-3'-deoxy- | Pubchem | |
| CAS | ||
| 106060-89-3 | External | |
| InChI Identifier | ||
InChI=1/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7( 24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,1 2,16,17)(H2,18,19,20)/t6-,7+,8-/m0/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate | PubChem | |
| Chemical Formula | ||
| C10H15N5O10P2 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 427.201120 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 427.029410 | BioSpider | |
| SMILES (Isomeric) | ||
O=P(O)(O)OP(=O)(O)OC[C@H]2O[C@H](N\1C(=O)NC(=O)/C(=C/1)C)C[C@@H]2 /N=[N+]=[N-] |
ChemSpider | |
| SMILES (Canonical) | ||
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)N=[N+]=[N-] |
PubChem | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 129170 | PubChem | |
| Pubchem Substance ID | ||
| 29308063 | Pubchem | |
| 50895659 | Pubchem | |
| 57342903 | Pubchem | |
| 705736 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 26.8 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 0.58 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103203.sdf | Pubchem | |
| Mol File | ||
| 1257103194.mol | Molconvert | |
| Pdb File | ||
| 1257103245.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: e1c55169f196284b332a90d49f07258c
Search Type: metabolite
Started at: 2009-11-01 12:21:01
Finished at: 2009-11-01 12:21:45
| Field | Result | Source |
|---|---|---|
| Name | ||
| 3'-Azido-3'-Deoxythymidine-5'-Monophosphate | DrugBank | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| azide | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| phosphoric acid ester | Checkmol | |
| Synonym | ||
| 3'-Azido-2',3'-deoxythymidine 5'-monophosphate | Pubchem | |
| 3'-Azido-2',3'-dideoxythymidine-5'-monophosphate | Pubchem | |
| 3'-Azido-3'-deoxythymidine 5'-phosphate | Pubchem | |
| 3'-Azido-3'-deoxythymidine 5'phosphate | Pubchem | |
| 5'-Thymidylic acid, 3'-azido-3'-deoxy- | Pubchem | |
| ATM | Pubchem | |
| Azddtmp | Pubchem | |
| Azt-MP | Pubchem | |
| Azt-monophosphate | Pubchem | |
| Aztmp | Pubchem | |
| Zdv 5'-monophosphate | Pubchem | |
| Zdvmp | Pubchem | |
| Zidovudine 5'-monophosphate | Pubchem | |
| Zidovudine monophosphate | Pubchem | |
| CAS | ||
| 29706-85-2 | External | |
| InChI Identifier | ||
InChI=1/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22 -8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t 6-,7+,8+/m0/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate | DrugBank | |
| Chemical Formula | ||
| C10H14N5O7P | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 347.221220 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 347.063080 | BioSpider | |
| SMILES (Isomeric) | ||
O=P(O)(O)OC[C@H]2O[C@@H](N\1C(=O)NC(=O)/C(=C/1)C)C[C@@H]2\N=[N+]= [N-] |
ChemSpider | |
| SMILES (Canonical) | ||
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-] |
PubChem | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 65374 | PubChem | |
| Pubchem Substance ID | ||
| 14851799 | Pubchem | |
| 207359 | Pubchem | |
| 43122176 | Pubchem | |
| 57315465 | Pubchem | |
| 596158 | Pubchem | |
| 78488546 | Pubchem | |
| 7885996 | Pubchem | |
| 8189654 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 25.4 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 0.20 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103267.sdf | Pubchem | |
| Mol File | ||
| 1257103263.mol | Molconvert | |
| Pdb File | ||
| 1257103300.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 1c4d7344aa1419d7c9dff53b9e293099
Search Type: metabolite
Started at: 2009-11-01 12:21:45
Finished at: 2009-11-01 12:22:46
| Field | Result | Source |
|---|---|---|
| Name | ||
| L-Arginine | HMDB | |
| HMDB ID | ||
| HMDB00517 | HMDB | |
| Bigg ID | ||
| 33707 | BIGG | |
| Description | ||
| Arginine (abbreviated as Arg or R) is an α-amino acid. The L-form is one of the 20 most common natural amino acids. Its codons are CGU, CGC, CGA, CGG, AGA, and AGG. In mammals, arginine is classified as a semiessential or conditionally essential amino acid, depending on the developmental stage and health status of the individual. Infants are unable to meet their requirements and thus arginine is nutritionally essential for infants.[citation needed] Arginine was first isolated from a lupin seedling extract in 1886 by the Swiss chemist Ernst Schultze. | Wikipedia | |
| Arginine is a conditionally nonessential amino acid, meaning most of the time it can be manufactured by the human body, and does not need to be obtained directly through the diet. The biosynthetic pathway however does not produce sufficient arginine, and some must still be consumed through diet. Individuals who have poor nutrition or certain physical conditions may be advised to increase their intake of foods containing arginine. Arginine is found in a wide variety of foods, including: | Wikipedia | |
| Arginine is an essential amino acid that is physiologically active in the L-form. In mammals, arginine is formally classified as a semiessential or conditionally essential amino acid, depending on the developmental stage and health status of the individual. Infants are unable to effectively synthesize arginine, making it nutritionally essential for infants. Adults, however, are able to synthesize arginine in the urea cycle. Arginine can be considered to be a basic amino acid as the part of the side chain nearest to the backbone is long, carbon-containing and hydrophobic, whereas the end of the side chain is a complex guanidinium group. With a pKa of 12.48, the guanidinium group is positively charged in neutral, acidic and even most basic environments. Because of the conjugation between the double bond and the nitrogen lone pairs, the positive charge is delocalized. This group is able to form multiple H-bonds. L-arginine is an amino acid that has numerous functions in the body. It helps dispose of ammonia, is used to make compounds such as nitric oxide, creatine, L-glutamate, L-proline, and it can be converted to glucose and glycogen if needed. In large doses, L-arginine also stimulates the release of hormones growth hormone and prolactin. It is found in plant and animal proteins, such as dairy products, meat, poultry, fish, and nuts. The ratio of L-arginine to lysine is also important - soy and other plant proteins have more L-arginine than animal sources of protein. Detoxargin Argamine Argivene Levargin Minophagen A | HMDB | |
| Studies have shown that is has improved immune responses to bacteria, viruses and tumor cells | DrugBank | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Amino Acids | HMDB | |
| Amino Acids and Nitrogenous Compounds | NuGO | |
| Chemical Species | ||
| alpha-aminoacid | HMDB | |
| carboxylic acid | HMDB | |
| guanidine | HMDB | |
| primary aliphatic amine (alkylamine) | HMDB | |
| primary amine | HMDB | |
| Synonym | ||
| (+-)-arginine | Pubchem | |
| (2S)-2-amino-5-(carbamimidamido)pentanoic acid | Pubchem | |
| (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid | Pubchem | |
| (2S)-2-amino-5-guanidinopentanoic acid | Pubchem | |
| (S)-2-Amino-5-((aminoiminomethyl)amino)pentanoic acid | Pubchem | |
| (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate | HMDB | |
| (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid | HMDB | |
| (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate | HMDB | |
| (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid | HMDB | |
| (S)-2-amino-5-guanidinopentanoic acid | Pubchem | |
| (l)-arginine | Pubchem | |
| (s)-2-amino-5-guanidinovaleric acid | BIGG | |
| 1-Amino-4-guanidovaleric acid | Pubchem | |
| 1119-34-2 (HYDROCHLORIDE) | Pubchem | |
| 1laf | Pubchem | |
| 2-AMINO-5-GUANIDINO-PENTANOIC ACID | Pubchem | |
| 2-amino-5-guanidinovalerate | HMDB | |
| 2-amino-5-guanidinovaleric acid | HMDB | |
| 5-[(aminoiminomethyl)amino]-L-Norvaline | HMDB | |
| A4474_SIGMA | Pubchem | |
| A8094_SIGMA | Pubchem | |
| ARG | Pubchem | |
| Arg, arginine | BIGG | |
| Argamine | Pubchem | |
| Arginina | Pubchem | |
| Arginina [inn-spanish] | Pubchem | |
| Arginine | HMDB | |
| Arginine (usp/inn) | Pubchem | |
| Arginine (van) | Pubchem | |
| Arginine [usan:inn] | Pubchem | |
| Arginine hydrochloride(usan) | Pubchem | |
| Arginine monohydrochloride | Pubchem | |
| Arginine, DL- | Pubchem | |
| Arginine, L- (8CI) | Pubchem | |
| Arginine, l- | NIST | |
| Argininum | Pubchem | |
| Argininum [inn-latin] | Pubchem | |
| Argivene | Pubchem | |
| DAR | Pubchem | |
| DL-arginine | Pubchem | |
| Detoxargin | Pubchem | |
| GND | Pubchem | |
| L-(+)-arginine | HMDB | |
| L-Arginine (9CI) | Pubchem | |
| L-Arginine (JP15) | Pubchem | |
| L-Norvaline, 5-((aminoiminomethyl)amino)- | Pubchem | |
| L-Norvaline, 5-[(aminoiminomethyl)amino]- | Pubchem | |
| L-Ornithine, N5-(aminoiminomethyl)- | Pubchem | |
| L-a-amino-d-guanidinovalerate | HMDB | |
| L-a-amino-d-guanidinovaleric acid | HMDB | |
| L-alpha-amino-delta-guanidinovalerate | HMDB | |
| L-alpha-amino-delta-guanidinovaleric acid | HMDB | |
| L-arg | Pubchem | |
| L-arginin | Pubchem | |
| L-arginine hydrochloride | Pubchem | |
| L-arginine monohydrochloride | Pubchem | |
| L-arginine, homopolymer | Pubchem | |
| L-arginine, labeled with tritium | Pubchem | |
| L-arginine, monohydrochloride | Pubchem | |
| Levargin | Pubchem | |
| Lopac-A-5006 | Pubchem | |
| Minophagen a | Pubchem | |
| N5-(aminoiminomethyl)-L-Ornithine | HMDB | |
| NSC7914 (HYDROCHLORIDE) | Pubchem | |
| Norvaline, 5-[(aminoiminomethyl)amino]- | NIST | |
| Norvaline, {5-[(aminoiminomethyl)amino]-} | NCI | |
| Ornithine, N5-(aminoiminomethyl)- | NIST | |
| Pentanoic acid, 2-amino-5-((aminoiminomethyl)amino)-, (S)- | Pubchem | |
| Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]- | NIST | |
| Pentanoic acid, 2-amino-5-[(aminoiminomethyl)amino]-, (S)- | NIST | |
| Pentanoic acid, {2-amino-5-[(aminoiminomethyl)amino]-} | NCI | |
| Poly(l-arginine) | Pubchem | |
| Polyarginine | Pubchem | |
| R-gene | Pubchem | |
| S-(+)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid | Pubchem | |
| Tocris-0663 | Pubchem | |
| UNII-94ZLA3W45F | Pubchem | |
| UNII-FL26NTK3EP | Pubchem | |
| arginine (ACD/Name 4.0) | NCI | |
| nchembio.186-comp49 | Pubchem | |
| nchembio.198-comp5 | Pubchem | |
| nchembio.92-comp1 | Pubchem | |
| CAS | ||
| 74-79-3 | External | |
| InChI Identifier | ||
InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,1 2)(H4,8,9,10) |
World Wide Molecular Matrix | |
| IUPAC | ||
| (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid | HMDB | |
| Chemical Formula | ||
| C6H15N4O2 | BIGG | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 175.208900 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 175.119500 | BioSpider | |
| SMILES (Isomeric) | ||
O=C(O)C(N)CCC/N=C(\N)N |
ChemSpider | |
| SMILES (Canonical) | ||
NC(CCCN=C(N)N)C(O)=O |
HMDB | |
| Kegg Compound | ||
| C00062 | HMDB | |
| Pubchem Compound ID | ||
| 6322 | HMDB | |
| Pubchem Substance ID | ||
| 10318557 | HMDB | |
| 10322713 | HMDB | |
| 10534673 | HMDB | |
| 11110746 | HMDB | |
| 11113629 | HMDB | |
| 14715928 | HMDB | |
| 14716353 | HMDB | |
| 14716358 | HMDB | |
| 14716363 | HMDB | |
| 14716369 | HMDB | |
| 14716375 | HMDB | |
| 14716381 | HMDB | |
| 14716387 | HMDB | |
| 14772629 | HMDB | |
| 14772631 | HMDB | |
| 149262 | HMDB | |
| 17397138 | HMDB | |
| 17404640 | HMDB | |
| 22390401 | Pubchem | |
| 24278014 | Pubchem | |
| 24630234 | Pubchem | |
| 24890870 | Pubchem | |
| 24891316 | Pubchem | |
| 24901894 | Pubchem | |
| 26703087 | Pubchem | |
| 26703186 | Pubchem | |
| 26703190 | Pubchem | |
| 26703289 | Pubchem | |
| 26705379 | Pubchem | |
| 26705873 | Pubchem | |
| 26707942 | Pubchem | |
| 26709121 | Pubchem | |
| 26713060 | Pubchem | |
| 26713062 | Pubchem | |
| 26717114 | Pubchem | |
| 26718636 | Pubchem | |
| 26718982 | Pubchem | |
| 29203857 | Pubchem | |
| 29225313 | Pubchem | |
| 3132036 | HMDB | |
| 3362 | Kegg | |
| 3727089 | HMDB | |
| 46392409 | Pubchem | |
| 46507180 | Pubchem | |
| 47291278 | Pubchem | |
| 49701063 | Pubchem | |
| 49737746 | Pubchem | |
| 49871536 | Pubchem | |
| 50064031 | Pubchem | |
| 50069507 | Pubchem | |
| 50104526 | Pubchem | |
| 50104527 | Pubchem | |
| 53777183 | Pubchem | |
| 56312522 | Pubchem | |
| 57304236 | Pubchem | |
| 57304628 | Pubchem | |
| 57323343 | Pubchem | |
| 57578050 | Pubchem | |
| 57580896 | Pubchem | |
| 57580915 | Pubchem | |
| 57653850 | Pubchem | |
| 583915 | HMDB | |
| 6436672 | HMDB | |
| 653149 | Pubchem | |
| 658552 | HMDB | |
| 685094 | HMDB | |
| 723513 | HMDB | |
| 74609757 | Pubchem | |
| 7980746 | HMDB | |
| 8026405 | HMDB | |
| 81044529 | Pubchem | |
| 81051666 | Pubchem | |
| 81054188 | Pubchem | |
| 81054191 | Pubchem | |
| 81055048 | Pubchem | |
| 81062672 | Pubchem | |
| 81067359 | Pubchem | |
| 81067363 | Pubchem | |
| 81067365 | Pubchem | |
| 8144863 | HMDB | |
| 819915 | HMDB | |
| 819919 | HMDB | |
| 819924 | HMDB | |
| 824346 | HMDB | |
| 824528 | HMDB | |
| 826172 | HMDB | |
| 827907 | HMDB | |
| 828796 | HMDB | |
| 830289 | HMDB | |
| 832441 | HMDB | |
| 835289 | HMDB | |
| 84927445 | Pubchem | |
| 84981775 | Pubchem | |
| 84981779 | Pubchem | |
| 85164878 | Pubchem | |
| 85230774 | Pubchem | |
| OMIM ID | ||
| 207800 | HMDB | |
| ChEBI | ||
| 16467 | HMDB | |
| BioCyc | ||
| ARG | HMDB | |
| Wikipedia | ||
| L-Arginine | HMDB | |
| Melting Point | ||
| 222 oC | HMDB | |
| Charge | ||
| +1 | BIGG | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| 1257103348.pdf | www.sciencelab.com | |
| 1257103350.pdf | HMDB | |
| 1257103352.html | HMDB | |
| Experimental Water Solubility | ||
| 182 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] | PhysProp | |
| Predicted Water Solubility | ||
| 7.59 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| -4.20 [HANSCH,C ET AL. (1995)] | PhysProp | |
| Predicted LogP | ||
| -3.6 [Predicted by PubChem via XLOGP] | HMDB | |
| -3.87 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| 2.24 | PhysProp | |
| SDF File | ||
| 1257103314.sdf | Pubchem | |
| Mol File | ||
| 1257103335.mol | Molconvert | |
| Pdb File | ||
| 1257103353.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Arg1 deficiency | OMIM | |
| Arginase deficiency | OMIM | |
| Argininemia | OMIM | |
| Hyperargininemia | OMIM | |
| Pathway | ||
| map01060 - Biosynthesis of plant secondary metabolites | Kegg Compound | |
| Enzymes | ||
P00966[ UniProt | Analyze ] |
HMDB | |
P04424[ UniProt | Analyze ] |
HMDB | |
P05089[ UniProt | Analyze ] |
HMDB | |
P08195[ UniProt | Analyze ] |
HMDB | |
P29474[ UniProt | Analyze ] |
HMDB | |
P29475[ UniProt | Analyze ] |
HMDB | |
P30825[ UniProt | Analyze ] |
HMDB | |
P35228[ UniProt | Analyze ] |
HMDB | |
P50440[ UniProt | Analyze ] |
HMDB | |
P52961[ UniProt | Analyze ] |
HMDB | |
P54136[ UniProt | Analyze ] |
HMDB | |
P54922[ UniProt | Analyze ] |
HMDB | |
P78540[ UniProt | Analyze ] |
HMDB | |
Q13508[ UniProt | Analyze ] |
HMDB | |
Q5T160[ UniProt | Analyze ] |
HMDB | |
Q86W02[ UniProt | Analyze ] |
HMDB | |
Q8N6T7[ UniProt | Analyze ] |
HMDB | |
Q92536[ UniProt | Analyze ] |
HMDB | |
Q93070[ UniProt | Analyze ] |
HMDB | |
Q96A70[ UniProt | Analyze ] |
HMDB | |
Q9ULW8[ UniProt | Analyze ] |
HMDB | |
Q9UM01[ UniProt | Analyze ] |
HMDB | |
Q9UM07[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| cytosol | BIGG | |
| extra-organism | BIGG | |
| mitochondria | BIGG | |
| Reaction (query compound consumed) | ||
| Nitric Oxide Synthase (intermediate forming) | BIGG | |
| arginase | BIGG | |
| arginase (m) | BIGG | |
| arginine decarboxylase (m) | BIGG | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| L-Arginine exchange | BIGG | |
| argininosuccinate lyase | BIGG | |
| glycine amidinotransferase (c) | BIGG | |
| Reaction (query compound is transported across a membrane) | ||
| Arginine/Lysine exchanger (Arg in) | BIGG | |
| L-arginine transport in via sodium symport | BIGG | |
| L-arginine transport via diffusion (extracellular to cytosol) | BIGG | |
| arginine mitochondrial transport via ornithine carrier | BIGG |
Search summary:
Session ID: 491c5c7de7c91db78a7b396642f948e2
Search Type: metabolite
Started at: 2009-11-01 12:22:46
Finished at: 2009-11-01 12:23:52
| Field | Result | Source |
|---|---|---|
| Name | ||
| Literature | PubChem | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| A literary technique or literary device can be used by works of literature in order to produce a specific effect on the reader. Literary technique is distinguished from literary genre as military tactics are from military strategy. Thus, though David Copperfield employs satire at certain moments, it belongs to the genre of comic novel, not that of satire. By contrast, Bleak House employs satire so consistently as to belong to the genre of satirical novel. In this way, use of a technique can lead to the development of a new genre, as was the case with one of the first modern novels, Pamela by Samuel Richardson, which by using the epistolary technique strengthened the tradition of the epistolary novel, a genre which had been practiced for some time already but without the same acclaim. | Wikipedia | |
| A play or drama offers another classical literary form that has continued to evolve over the years. It generally comprises chiefly dialogue between characters, and usually aims at dramatic / theatrical performance (see theatre) rather than at reading. During the eighteenth and nineteenth centuries, opera developed as a combination of poetry, drama, and music. Nearly all drama took verse form until comparatively recently. Shakespeare could be considered drama. Romeo and Juliet, for example, is a classic romantic drama generally accepted as literature. | Wikipedia | |
| A poem is a composition written in verse (although verse has been equally used for epic and dramatic fiction). Poems rely heavily on imagery, precise word choice, and metaphor; they may take the form of measures consisting of patterns of stresses (metric feet) or of patterns of different-length syllables (as in classical prosody); and they may or may not utilize rhyme. One cannot readily characterize poetry precisely. Typically though, poetry as a form of literature makes some significant use of the formal properties of the words it uses – the properties of the written or spoken form of the words, independent of their meaning. Meter depends on syllables and on rhythms of speech; rhyme and alliteration depend on the sounds of words. | Wikipedia | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| 1,2-diol | Checkmol | |
| aromatic compound | Checkmol | |
| heterocyclic compound | Checkmol | |
| imino(het)arene | Checkmol | |
| phosphoric acid ester | Checkmol | |
| secondary alcohol | Checkmol | |
| Synonym | ||
| Adenosine diphosphate ribose, cyclic | Pubchem | |
| Adp-ribose, cyclic | Pubchem | |
| Adpribose, cyclic | Pubchem | |
| Cadp ribose | Pubchem | |
| Cadp-ribose | Pubchem | |
| Cadpr | Pubchem | |
| Cyclic adenosine diphosphate ribose | Pubchem | |
| Cyclic adp ribose | Pubchem | |
| Cyclic adp-ribose | Pubchem | |
| Cyclic adpribose | Pubchem | |
| E-nad | Pubchem | |
| Enzyme-activated nad | Pubchem | |
| CAS | ||
| 119340-53-3 | External | |
| InChI Identifier | ||
InChI=1/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-1 4)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17- 7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10 -,11-,14-,15-/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| Not Available | Not Applicable | |
| Chemical Formula | ||
| C15H21N5O13P2 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 541.300460 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 541.061110 | BioSpider | |
| SMILES (Isomeric) | ||
O=P3(O)OP(=O)(O)OC[C@H]5O[C@@H](N4\C=N/c1c(ncn1[C@@H]2O[C@@H]([C@ @H](O)[C@H]2O)CO3)C4=[N@H])[C@H](O)[C@@H]5O |
ChemSpider | |
| SMILES (Canonical) | ||
C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O )O)O)O)O |
PubChem | |
| Kegg Compound | ||
| C13050 | Kegg | |
| Pubchem Compound ID | ||
| 123847 | PubChem | |
| Pubchem Substance ID | ||
| 10240880 | Pubchem | |
| 16151777 | Pubchem | |
| 29304030 | Pubchem | |
| 56459400 | Pubchem | |
| 57340615 | Pubchem | |
| 583439 | Kegg | |
| 700592 | Pubchem | |
| 77641459 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| 25520 | Chebi | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Literature | Wikipedia | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 6.96 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| -1.81 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103387.sdf | Pubchem | |
| Mol File | ||
| 1257103368.mol | Molconvert | |
| Pdb File | ||
| 1257103418.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 57e5620b9af4db87e6f3436a51f0ffcb
Search Type: metabolite
Started at: 2009-11-01 12:23:52
Finished at: 2009-11-01 12:24:51
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Not Available | Not Applicable | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| Not Available | Not Applicable | |
| Synonym | ||
| Not Available | Not Applicable | |
| CAS | ||
| 3443-57-0 | External | |
| InChI Identifier | ||
| Not Available | Not Applicable | |
| IUPAC | ||
| Not Available | Not Applicable | |
| Chemical Formula | ||
| Not Available | Not Applicable | |
| Chemical Structure | ||
| Not Available | Not Applicable | |
| Average Molecular Weight (g/mol) | ||
| Not Available | Not Applicable | |
| Monoisotopic Molecular Weight (g/mol) | ||
| Not Available | Not Applicable | |
| SMILES (Isomeric) | ||
| Not Available | Not Applicable | |
| SMILES (Canonical) | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| Not Available | Not Applicable | |
| Pubchem Substance ID | ||
| Not Available | Not Applicable | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| Not Available | Not Applicable | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| Not Available | Not Applicable | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| Not Available | Not Applicable | |
| Mol File | ||
| Not Available | Not Applicable | |
| Pdb File | ||
| Not Available | Not Applicable | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 9684504d2734bb139c790d3ef69b5062
Search Type: metabolite
Started at: 2009-11-01 12:24:51
Finished at: 2009-11-01 12:25:40
| Field | Result | Source |
|---|---|---|
| Name | ||
| Dihydroxyacetone phosphate | HMDB | |
| HMDB ID | ||
| HMDB01473 | HMDB | |
| Bigg ID | ||
| 33898 | BIGG | |
| Description | ||
| An important intermediate in lipid biosynthesis and in glycolysis. | HMDB | |
| Dihydroxyacetone phosphate (DHAP) is a biochemical compound involved in many reactions, from the Calvin cycle in plants to the ether-lipid biosynthesis process in Leishmania mexicana. Its major biochemical role is in the glycolysis metabolic pathway. DHAP may be referred to as glycerone phosphate in older texts. | Wikipedia | |
| Dihydroxyacetone phosphate lies in the glycolysis metabolic pathway, and is one of the two products of breakdown of fructose 1,6-phosphate, along with glyceraldehyde 3-phosphate. It is rapidly and reversibly isomerised to glyceraldehyde 3-phosphate. | Wikipedia | |
| In the Calvin cycle, DHAP is one of the products of the sixfold reduction of 1,3-bisphosphoglycerate by NADPH. It is also used in the synthesis of sedoheptulose 1,7-bisphosphate and fructose 1,6-bisphosphate which are both used to reform ribulose 5-phosphate, the 'key' carbohydrate of the Calvin cycle. | Wikipedia | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Acyl Phosphates | HMDB | |
| Chemical Species | ||
| ketone | HMDB | |
| phosphoric acid ester | HMDB | |
| primary alcohol | HMDB | |
| Synonym | ||
| (3-hydroxy-2-oxopropyl) dihydrogen phosphate | Pubchem | |
| 1,3-Dihydroxy-2-propanone monodihydrogen phosphate | Pubchem | |
| 1,3-Dihydroxy-2-propanone phosphate | HMDB | |
| 1,3-Dihydroxyacetone 1-phosphate | HMDB | |
| 1,3-Dihydroxyacetonephosphate | Pubchem | |
| 1,3-dihydroxy-2-Propanone mono(dihydrogen phosphate) | HMDB | |
| 1-Hydroxy-3-(phosphonooxy)acetone | HMDB | |
| 1-hydroxy-3-(phosphonooxy)-2-Propanone | HMDB | |
| 1ado | Pubchem | |
| 2-Propanone, 1,3-dihydroxy-, phosphate (6CI) | Pubchem | |
| 2-Propanone, 1-hydroxy-3-(phosphonooxy) | Pubchem | |
| 2-Propanone, 1-hydroxy-3-(phosphonooxy)- | Pubchem | |
| 3-hydroxy-2-oxopropyl dihydrogen phosphate | Pubchem | |
| 3-hydroxy-2-oxopropyl phosphate | Pubchem | |
| Alkyl-glycerone 3-phosphate | Pubchem | |
| DHAP | Pubchem | |
| Di-oh-acetone-p | HMDB | |
| Dihydroxy-acetone phosphate | Pubchem | |
| Dihydroxy-acetone-p | HMDB | |
| Dihydroxy-acetone-phosphate | HMDB | |
| Dihydroxyacetone monophosphate | HMDB | |
| Dihydroxyacetone phosphate alkyl ether | Pubchem | |
| Dihydroxyacetone phosphic acid | HMDB | |
| Dihydroxyacetone-p | HMDB | |
| Dihydroxyacetone-phosphate | HMDB | |
| Glycerone phosphate | BIGG | |
| Glycerone-phosphate | Pubchem | |
| Glycerone-phosphate;dhap | HMDB | |
| O-alkylglycerone phosphate | Pubchem | |
| O-alkylglycerone phosphates | Pubchem | |
| Phosphoric acid ester with 1,3-dihydroxy-2-propanone | HMDB | |
| Phosphoric acid, ester with 1,3-dihydroxy-2-propanone (6CI) | Pubchem | |
| dihydroxyacetone 3-phosphate | HMDB | |
| CAS | ||
| 57-04-5 | External | |
| InChI Identifier | ||
InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) |
World Wide Molecular Matrix | |
| IUPAC | ||
| (3-hydroxy-2-oxo-propoxy)phosphonic acid | HMDB | |
| Chemical Formula | ||
| C3H5O6P | BIGG | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 168.041960 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 167.982370 | BioSpider | |
| SMILES (Isomeric) | ||
O=P(O)(OCC(=O)CO)O |
ChemSpider | |
| SMILES (Canonical) | ||
OCC(=O)COP(O)(O)=O |
HMDB | |
| Kegg Compound | ||
| C00111 | HMDB | |
| Pubchem Compound ID | ||
| 668 | HMDB | |
| Pubchem Substance ID | ||
| 11109866 | HMDB | |
| 11533126 | HMDB | |
| 14716278 | Pubchem | |
| 148806 | HMDB | |
| 14916269 | Pubchem | |
| 24439030 | Pubchem | |
| 2653 | HMDB | |
| 26702401 | Pubchem | |
| 3411 | Kegg | |
| 46391418 | Pubchem | |
| 46499952 | Pubchem | |
| 46507359 | Pubchem | |
| 49854048 | Pubchem | |
| 49854050 | Pubchem | |
| 56277311 | Pubchem | |
| 56479446 | Pubchem | |
| 56479449 | Pubchem | |
| 57320385 | Pubchem | |
| 6624780 | HMDB | |
| 77844438 | Pubchem | |
| 7885002 | HMDB | |
| 8145644 | HMDB | |
| 8150733 | HMDB | |
| 827527 | HMDB | |
| 827529 | HMDB | |
| 839053 | HMDB | |
| 841622 | HMDB | |
| OMIM ID | ||
| 103850 | HMDB | |
| 190450 | HMDB | |
| 214100 | HMDB | |
| ChEBI | ||
| 15835 | HMDB | |
| BioCyc | ||
| DIHYDROXY-ACETONE-PHOSPHATE | HMDB | |
| Wikipedia | ||
| Dihydroxyacetone phosphate | HMDB | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| -2 | BIGG | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 21.9 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| -1.49 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103498.sdf | Pubchem | |
| Mol File | ||
| 1257103515.mol | Molconvert | |
| Pdb File | ||
| 1257103534.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| CHR syndrome | OMIM | |
| Cerebrohepatorenal syndrome | OMIM | |
| Chondrodystrophia calcificans congenita | Metagene | |
| TPI1 | OMIM | |
| Tpi triosephosphate isomerase deficiency | OMIM | |
| Triosephosphate isomerase 1 | OMIM | |
| ZS | OMIM | |
| ZWS | OMIM | |
| Zellweger syndrome | OMIM | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
O15228[ UniProt | Analyze ] |
HMDB | |
P04075[ UniProt | Analyze ] |
HMDB | |
P05062[ UniProt | Analyze ] |
HMDB | |
P05186[ UniProt | Analyze ] |
HMDB | |
P05187[ UniProt | Analyze ] |
HMDB | |
P09972[ UniProt | Analyze ] |
HMDB | |
P10696[ UniProt | Analyze ] |
HMDB | |
P21695[ UniProt | Analyze ] |
HMDB | |
P60174[ UniProt | Analyze ] |
HMDB | |
Q2QD09[ UniProt | Analyze ] |
HMDB | |
Q3LXA3[ UniProt | Analyze ] |
HMDB | |
Q8N335[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| cytosol | BIGG | |
| peroxisome | BIGG | |
| Reaction (query compound consumed) | ||
| alkaline phosphatase | BIGG | |
| dihydroxyacetone phosphate acyltransferase | BIGG | |
| methylglyoxal synthase | BIGG | |
| Reaction (query compound produced) | ||
| glycerol-3-phosphate dehydrogenase (FAD), mitochondrial | BIGG | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| D-Fructose 1-phosphate D-glyceraldehyde-3-phosphate-lyase | BIGG | |
| D-Tagatose 1-phosphate D-glyceraldehyde-3-phosphate-lyase | BIGG | |
| fructose-bisphosphate aldolase | BIGG | |
| glycerol-3-phosphate dehydrogenase (NAD) | BIGG | |
| triose-phosphate isomerase | BIGG | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 23e6e54cac88a3f57186a25a5df404f9
Search Type: metabolite
Started at: 2009-11-01 12:25:40
Finished at: 2009-11-01 12:26:26
| Field | Result | Source |
|---|---|---|
| Name | ||
| Dimethylglycine | HMDB | |
| HMDB ID | ||
| HMDB00092 | HMDB | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Dimethylglycine (DMG) is a derivative of the amino acid glycine found in beans and liver. It can be formed from trimethylglycine upon the loss of one of its methyl groups. It is also a byproduct of the metabolism of choline. | Wikipedia | |
| Dimethylglycine (DMG) is an amino acid derivative found in the cells of all plants and animals and can be obtained in the diet in small amounts from grains and meat. The human body produces DMG when metabolizing choline into Glycine. Dimethylglycine that is not metabolized in the liver is transported by the circulatory system to body tissue. Dimethylglycine was popular with Russian athletes and cosmonauts owing to its reputed ability to increase endurance and reduce fatigue. DMG is also a byproduct of homocysteine metabolism. Homocysteine and betaine are converted to methionine and N, N-dimethylglycine by betaine-homocysteine methyltransferase. | HMDB | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Amino Acids | HMDB | |
| Chemical Species | ||
| carboxylic acid | HMDB | |
| tertiary aliphatic amine (trialkylamine) | HMDB | |
| tertiary amine | HMDB | |
| Synonym | ||
| (dimethylamino)acetate | HMDB | |
| (dimethylamino)acetic acid | HMDB | |
| 2-(Dimethylamino)acetate | HMDB | |
| 2-(Dimethylamino)acetic acid | HMDB | |
| 2-dimethylaminoacetic acid | Pubchem | |
| 2491-06-7 (mono-hydrochloride) | Pubchem | |
| D1156_SIGMA | Pubchem | |
| DMG | Pubchem | |
| Dimethyl-glycine | Pubchem | |
| Glycine, n,n-dimethyl- | Pubchem | |
| Glycine, n,n-dimethyl-, hydrochloride | Pubchem | |
| N,n-dimethyl glycine | Pubchem | |
| N,n-dimethylaminoacetate | HMDB | |
| N,n-dimethylaminoacetic acid | HMDB | |
| N,n-dimethylglycine | HMDB | |
| N-methylsarcosine | Pubchem | |
| N-methylsarcosine n,n-dimethyl-glycine | HMDB | |
| CAS | ||
| 1118-68-9 | External | |
| InChI Identifier | ||
InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2-dimethylaminoacetic acid | HMDB | |
| Chemical Formula | ||
| C4H9NO2 | HMDB | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 103.119760 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 103.063330 | BioSpider | |
| SMILES (Isomeric) | ||
O=C(O)CN(C)C |
ChemSpider | |
| SMILES (Canonical) | ||
CN(C)CC(O)=O |
HMDB | |
| Kegg Compound | ||
| C01026 | HMDB | |
| Pubchem Compound ID | ||
| 673 | HMDB | |
| Pubchem Substance ID | ||
| 10346268 | HMDB | |
| 10346271 | HMDB | |
| 14747439 | Pubchem | |
| 212878 | HMDB | |
| 24439035 | Pubchem | |
| 24893366 | Pubchem | |
| 2658 | HMDB | |
| 3140091 | HMDB | |
| 32462920 | Pubchem | |
| 32466720 | Pubchem | |
| 35239936 | Pubchem | |
| 36529798 | Pubchem | |
| 4271 | Kegg | |
| 46507083 | Pubchem | |
| 49973580 | Pubchem | |
| 5342597 | HMDB | |
| 57320389 | Pubchem | |
| 589771 | HMDB | |
| 6436173 | HMDB | |
| 6436203 | HMDB | |
| 75507783 | Pubchem | |
| 7887091 | HMDB | |
| 81040649 | Pubchem | |
| 8145495 | HMDB | |
| 8150737 | HMDB | |
| 82389364 | Pubchem | |
| 838369 | HMDB | |
| 85085567 | Pubchem | |
| 85165049 | Pubchem | |
| OMIM ID | ||
| 268900 | HMDB | |
| 605850 | HMDB | |
| ChEBI | ||
| 17724 | HMDB | |
| BioCyc | ||
| DIMETHYL-GLYCINE | HMDB | |
| Wikipedia | ||
| Dimethylglycine | HMDB | |
| Melting Point | ||
| 185.5 oC | HMDB | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| 1257103578.pdf | www.sciencelab.com | |
| 1257103580.pdf | HMDB | |
| 1257103582.html | HMDB | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 298 mg/mL at 25 oC [MEYLAN,WM et al. (1996)] | PhysProp | |
| 939 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| -2.91 [TSAI,RS ET AL. (1991)] | PhysProp | |
| Predicted LogP | ||
| -1.70 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| 2.04 | PhysProp | |
| SDF File | ||
| 1257103551.sdf | Pubchem | |
| Mol File | ||
| 1257103565.mol | Molconvert | |
| Pdb File | ||
| 1257103583.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| DMGDH deficiency | OMIM | |
| Dimethylglycine dehydrogenase deficiency | OMIM | |
| Dimethylglycinuria | Metagene | |
| Dmgdhd | OMIM | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
Q93088[ UniProt | Analyze ] |
HMDB | |
Q9H2M3[ UniProt | Analyze ] |
HMDB | |
Q9UI17[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 22ccc551a5336d5d3260b8543e63a98f
Search Type: metabolite
Started at: 2009-11-01 12:26:27
Finished at: 2009-11-01 12:27:14
| Field | Result | Source |
|---|---|---|
| Name | ||
| Mannitol 1-phosphate | HMDB | |
| HMDB ID | ||
| HMDB01530 | HMDB | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| A. parasiticus | HMDB | |
| B. subtilis | HMDB | |
| C. difficile | HMDB | |
| E. coli | HMDB | |
| E. faecalis | HMDB | |
| K. pneumoniae | HMDB | |
| L. salivarius | HMDB | |
| M. hyopneumoniae | HMDB | |
| M. mycoides | HMDB | |
| M. pneumoniae | HMDB | |
| Mannitol-1-phosphate is a sugar alcohol. Mannitol-1-phosphate dehydrogenase, (EC 1..1..1.17) reduces fructose 6-phosphate into mannitol 1-phosphate, in the mannitol cycle of organisms such as Lactobacillus plantarum, a lactic acid bacterium found in many fermented food products and in the gastrointestinal tract of mammals. Mannitol-1-phosphate is also produced in many organisms that have a range of biological interactions with humans: parasitic, mutualism, or commensalism (Examples. A. niger | HMDB | |
| P. multocida | HMDB | |
| S. aureus | HMDB | |
| S. pneumoniae | HMDB | |
| S. typhi | HMDB | |
| S. typhimurium | HMDB | |
| V. cholerae | HMDB | |
| V. parahaemolyticus | HMDB | |
| Y. pestis). | HMDB | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Sugar Phosphates | HMDB | |
| Chemical Species | ||
| 1,2-diol | HMDB | |
| phosphoric acid ester | HMDB | |
| primary alcohol | HMDB | |
| secondary alcohol | HMDB | |
| Synonym | ||
| 1-O-phosphono-D-mannitol | Pubchem | |
| D-Mannitol 1-phosphate | Pubchem | |
| D-Mannitol, 1-(dihydrogen phosphate) | Pubchem | |
| D-mannitol 1-(dihydrogen phosphate) | Pubchem | |
| D-mannitol-1-phosphate | HMDB | |
| Mannitol 1-phosphic acid | HMDB | |
| Sorbitol 6-phosphate | Pubchem | |
| mannitol-1-P | HMDB | |
| mannitol-1-phosphate | HMDB | |
| CAS | ||
| 15806-48-1 | External | |
| InChI Identifier | ||
InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1 -2H2,(H2,12,13,14) |
World Wide Molecular Matrix | |
| IUPAC | ||
| [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphonic acid | HMDB | |
| Chemical Formula | ||
| C6H15O9P | HMDB | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 262.151660 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 262.045370 | BioSpider | |
| SMILES (Isomeric) | ||
O=P(O)(O)OCC(O)C(O)C(O)C(O)CO |
ChemSpider | |
| SMILES (Canonical) | ||
OCC(O)C(O)C(O)C(O)COP(O)(O)=O |
HMDB | |
| Kegg Compound | ||
| C00644 | HMDB | |
| Pubchem Compound ID | ||
| 130418 | HMDB | |
| Pubchem Substance ID | ||
| 24507071 | Pubchem | |
| 29309026 | Pubchem | |
| 3917 | Kegg | |
| 57343395 | Pubchem | |
| 706912 | HMDB | |
| 77061428 | Pubchem | |
| 8143444 | HMDB | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| 16298 | Kegg | |
| BioCyc | ||
| MANNITOL-1P | HMDB | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 26.6 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| -2.32 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103594.sdf | Pubchem | |
| Mol File | ||
| 1257103590.mol | Molconvert | |
| Pdb File | ||
| 1257103629.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
P00550[ UniProt | Analyze ] |
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| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 667d57979e4ee6080f1fa2be0e1377df
Search Type: metabolite
Started at: 2009-11-01 12:27:14
Finished at: 2009-11-01 12:28:12
| Field | Result | Source |
|---|---|---|
| Name | ||
| Literature | PubChem | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| 1,2-diol | Checkmol | |
| carboxylic acid ester | Checkmol | |
| heterocyclic compound | Checkmol | |
| lactone | Checkmol | |
| primary alcohol | Checkmol | |
| secondary alcohol | Checkmol | |
| Synonym | ||
| D-(-)-Gulono-1,4-lactone | Pubchem | |
| D-Gulono-1,4-lactone | Pubchem | |
| D-galactonolactone | Pubchem | |
| D-gulonic acid gamma-lactone | Pubchem | |
| D-gulono gamma-lactone | Pubchem | |
| Gulonic acid, gamma-lactone | Pubchem | |
| Gulonolactone | Pubchem | |
| CAS | ||
| 3327-64-8 | External | |
| InChI Identifier | ||
InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-, 3+,4-,5+/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| (3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one | PubChem | |
| Chemical Formula | ||
| C6H10O6 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 178.140000 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 178.047740 | BioSpider | |
| SMILES (Isomeric) | ||
O=C1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O |
ChemSpider | |
| SMILES (Canonical) | ||
C(C(C1C(C(C(=O)O1)O)O)O)O |
PubChem | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 165105 | PubChem | |
| Pubchem Substance ID | ||
| 10255774 | Pubchem | |
| 16877729 | Pubchem | |
| 16902539 | Pubchem | |
| 24853122 | Pubchem | |
| 3138585 | Pubchem | |
| 46239217 | Pubchem | |
| 57350657 | Pubchem | |
| 61013586 | Pubchem | |
| 742575 | Pubchem | |
| 79732606 | Pubchem | |
| 81093699 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 637 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| -2.05 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103645.sdf | Pubchem | |
| Mol File | ||
| 1257103636.mol | Molconvert | |
| Pdb File | ||
| 1257103681.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 597b09d9679c971b8a0b224a7ce3c528
Search Type: metabolite
Started at: 2009-11-01 12:28:12
Finished at: 2009-11-01 12:29:08
| Field | Result | Source |
|---|---|---|
| Name | ||
| Hypoxanthine | HMDB | |
| HMDB ID | ||
| HMDB00157 | HMDB | |
| Bigg ID | ||
| 34434 | BIGG | |
| Description | ||
| A naturally occurring purine derivative and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the salvage pathway. Hypoxanthine is also a spontaneous deamination product of adenine. Lesch-Nyhan disease is caused by deficiency of the purine salvage enzyme hypoxanthine-guanine phosphoribosyltransferase. (OMIN 308000) | HMDB | |
| Hypoxanthine is a naturally occurring purine derivative. It is occasionally found as a constituent of nucleic acids where it is present in the anticodon of tRNA in the form of its nucleoside inosine. It is also known as 6-Hydroxypurine. Hypoxanthine is a necessary additive in certain cell, bacteria and parasite cultures as a substrate and nitrogen source. For example it is commonly a required reagent in malaria parasite cultures since Plasmodium falciparum requires a source of hypoxanthine for nucleic acid synthesis and energy metabolism. | Wikipedia | |
| It is one of the products of the action of xanthine oxidase on xanthine, though more normally in purine degradation, hypoxanthine is formed from reduction of xanthine by xanthine oxidoreductase. | Wikipedia | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Purines and Purine Derivatives | HMDB | |
| Purines and Pyrimidines | NuGO | |
| Chemical Species | ||
| aromatic compound | HMDB | |
| heterocyclic compound | HMDB | |
| oxo(het)arene | Checkmol | |
| phenol or hydroxyhetarene | HMDB | |
| Synonym | ||
| 1,7-Dihydro-6H-purine-6-one | HMDB | |
| 1,7-dihydro-6h-purin-6-one | BIGG | |
| 1,9-Dihydro-purin-6-one | Pubchem | |
| 1H,7H-Hypoxanthine | HMDB | |
| 1vfn | Pubchem | |
| 3H-Purin-6-ol | HMDB | |
| 4-Hydroxy-1H-purine | HMDB | |
| 6(1H)-Purinone | HMDB | |
| 6-Hydroxy-1H-purine | HMDB | |
| 6-Oxopurine | HMDB | |
| 6-hydroxypurine | BIGG | |
| 6H-Purin-6-one, 1,7-dihydro- | NIST | |
| 6H-Purin-6-one, 1,9-dihydro- | Pubchem | |
| 7H-Purin-6-ol | HMDB | |
| 9H-Purin-6(1H)-one | HMDB | |
| 9H-Purin-6-ol | HMDB | |
| 9H-Purin-6-ol (VAN) | Pubchem | |
| 9H-purin-6-ol (ACD/Name 4.0) | NCI | |
| H0394_SIGMA | Pubchem | |
| H9377_SIGMA | Pubchem | |
| H9636_SIGMA | Pubchem | |
| HPA | Pubchem | |
| HX | NIST | |
| HYP | Pubchem | |
| Hypoxanthine (VAN) (8CI) | Pubchem | |
| Hypoxanthine (van) | Pubchem | |
| Hypoxanthine enol | HMDB | |
| Hypoxanthine-8-14C | Pubchem | |
| Imidazo[5,4-d]pyrimidine, 6-hydroxy- | Pubchem | |
| Purin-6(1H)-one | HMDB | |
| Purin-6(3H)-one | HMDB | |
| Purin-6-ol | HMDB | |
| Purine analog | Pubchem | |
| Sarcine | HMDB | |
| Sarkin | HMDB | |
| Sarkine | HMDB | |
| nchembio.180-comp4 | Pubchem | |
| purine-6-ol | BIGG | |
| CAS | ||
| 68-94-0 | External | |
| InChI Identifier | ||
InChI=1/C5H3N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H,6,7,8,9,10) |
World Wide Molecular Matrix | |
| IUPAC | ||
| 3,7-dihydropurin-6-one | HMDB | |
| Chemical Formula | ||
| C5H4N4O | BIGG | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 136.111460 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 136.038510 | BioSpider | |
| SMILES (Isomeric) | ||
O=C2/N=C\Nc1ncnc12 |
ChemSpider | |
| SMILES (Canonical) | ||
OC1=NC=NC2=C1NC=N2 |
HMDB | |
| Kegg Compound | ||
| C00262 | HMDB | |
| Pubchem Compound ID | ||
| 790 | HMDB | |
| Pubchem Substance ID | ||
| 10409720 | HMDB | |
| 10409796 | HMDB | |
| 10532804 | HMDB | |
| 11088539 | HMDB | |
| 11341732 | HMDB | |
| 11361915 | HMDB | |
| 11364311 | HMDB | |
| 11366873 | HMDB | |
| 11369435 | HMDB | |
| 11372482 | HMDB | |
| 11375322 | HMDB | |
| 11377597 | HMDB | |
| 11485610 | HMDB | |
| 11487317 | HMDB | |
| 11489723 | HMDB | |
| 11491167 | HMDB | |
| 11493556 | HMDB | |
| 11495231 | HMDB | |
| 11536560 | HMDB | |
| 11538005 | HMDB | |
| 12814911 | HMDB | |
| 14747719 | Pubchem | |
| 149159 | HMDB | |
| 15016626 | Pubchem | |
| 16142119 | Pubchem | |
| 16769078 | Pubchem | |
| 16997017 | Pubchem | |
| 22389259 | Pubchem | |
| 24439150 | Pubchem | |
| 24895400 | Pubchem | |
| 24895850 | Pubchem | |
| 24895864 | Pubchem | |
| 26613338 | Pubchem | |
| 26679242 | Pubchem | |
| 26702295 | Pubchem | |
| 26702297 | Pubchem | |
| 26702301 | Pubchem | |
| 26703219 | Pubchem | |
| 26703220 | Pubchem | |
| 26707407 | Pubchem | |
| 26707409 | Pubchem | |
| 26707413 | Pubchem | |
| 26710045 | Pubchem | |
| 26710425 | Pubchem | |
| 26710426 | Pubchem | |
| 26710428 | Pubchem | |
| 26710448 | Pubchem | |
| 26710449 | Pubchem | |
| 26710450 | Pubchem | |
| 26711730 | Pubchem | |
| 26712248 | Pubchem | |
| 26712290 | Pubchem | |
| 26713332 | Pubchem | |
| 26717512 | Pubchem | |
| 26717515 | Pubchem | |
| 26749634 | Pubchem | |
| 2813 | HMDB | |
| 29195914 | Pubchem | |
| 29195917 | Pubchem | |
| 29195920 | Pubchem | |
| 29195923 | Pubchem | |
| 29195926 | Pubchem | |
| 29204270 | Pubchem | |
| 30963995 | Pubchem | |
| 3133523 | HMDB | |
| 31560110 | Pubchem | |
| 35233593 | Pubchem | |
| 35234190 | Pubchem | |
| 35234863 | Pubchem | |
| 35235902 | Pubchem | |
| 35237177 | Pubchem | |
| 3560 | Kegg | |
| 46393408 | Pubchem | |
| 47359836 | Pubchem | |
| 47425329 | Pubchem | |
| 48329000 | Pubchem | |
| 48394945 | Pubchem | |
| 49834680 | Pubchem | |
| 50028173 | Pubchem | |
| 51074988 | Pubchem | |
| 5248991 | HMDB | |
| 53789731 | Pubchem | |
| 56435537 | Pubchem | |
| 56435571 | Pubchem | |
| 57269508 | Pubchem | |
| 57320485 | Pubchem | |
| 58097296 | Pubchem | |
| 589179 | HMDB | |
| 60753969 | Pubchem | |
| 618936 | HMDB | |
| 6282154 | HMDB | |
| 6356782 | HMDB | |
| 6380308 | HMDB | |
| 75102533 | Pubchem | |
| 7888201 | HMDB | |
| 7990157 | HMDB | |
| 81121071 | Pubchem | |
| 8144165 | HMDB | |
| 81787131 | Pubchem | |
| 83613493 | Pubchem | |
| 84940037 | Pubchem | |
| 85086894 | Pubchem | |
| 85086895 | Pubchem | |
| 85098340 | Pubchem | |
| 954106 | HMDB | |
| OMIM ID | ||
| 164050 | HMDB | |
| 252150 | HMDB | |
| 300323 | HMDB | |
| 312840 | HMDB | |
| ChEBI | ||
| 17368 | HMDB | |
| BioCyc | ||
| HYPOXANTHINE | HMDB | |
| Wikipedia | ||
| Hypoxanthine | HMDB | |
| Melting Point | ||
| 150 oC | HMDB | |
| Charge | ||
| 0 | BIGG | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| 1257103738.pdf | HMDB | |
| Experimental Water Solubility | ||
| 0.7 mg/mL at 23 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] | PhysProp | |
| Predicted Water Solubility | ||
| 5.16 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| -1.11 [HANSCH,C ET AL. (1995)] | PhysProp | |
| Predicted LogP | ||
| -0.55 [Predicted by ALOGPS] | HMDB | |
| -0.86 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103705.sdf | Pubchem | |
| Mol File | ||
| 1257103726.mol | Molconvert | |
| Pdb File | ||
| 1257103741.pdb | Molconvert | |
| Mass Spec File | ||
| 1257103743.gif | HMDB | |
| Associated Disorder | ||
| Asphyxia [DD] | Metagene | |
| Ataxia with deficient cellular immunity | OMIM | |
| Gout, HPRT-related | OMIM | |
| HPRT deficiency, partial | OMIM | |
| HPRT1 deficiency, partial | OMIM | |
| Hypoxanthine guanine phosphoribosyltransferase 1 deficiency, partial | OMIM | |
| Kelley-seegmiller syndrome | OMIM | |
| Mocod | OMIM | |
| Molybdenium co-factor deficiency. sulfite oxidase deficiency | Metagene | |
| Molybdenum cofactor deficiency | OMIM | |
| Molybdenum cofactor deficiency, complementation group b, included | OMIM | |
| Molybdenum cofactor deficiency, complementation group c, included | OMIM | |
| NP | OMIM | |
| Nucleoside phosphorylase | OMIM | |
| PNP nucleoside phosphorylase deficiency | OMIM | |
| Purine-nucleoside:orthophosphate ribosyltransferase | OMIM | |
| Sulfite oxidase, xanthine dehydrogenase, and aldehyde oxidase, combined deficiency of molybdenum cofactor deficiency, complementation group a, included | OMIM | |
| Xanthinuria type I | Metagene | |
| Xanthinuria type II | Metagene | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
P00491[ UniProt | Analyze ] |
HMDB | |
P00492[ UniProt | Analyze ] |
HMDB | |
P47989[ UniProt | Analyze ] |
HMDB | |
Q14542[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| cytosol | BIGG | |
| extra-organism | BIGG | |
| lysosome | BIGG | |
| peroxisome | BIGG | |
| Reaction (query compound consumed) | ||
| hypoxanthine phosphoribosyltransferase (Hypoxanthine) | BIGG | |
| xanthine oxidase | BIGG | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Hypoxanthine exchange | BIGG | |
| purine-nucleoside phosphorylase (Deoxyinosine) | BIGG | |
| purine-nucleoside phosphorylase (Inosine) | BIGG | |
| Reaction (query compound is transported across a membrane) | ||
| Hypoxanthine transport | BIGG | |
| hypoxanthine diffusion in peroxisome | BIGG | |
| hypoxanthine facilated transport from lysosome | BIGG |
Search summary:
Session ID: f45649015db474e17cdbf15c6f8e0f9d
Search Type: metabolite
Started at: 2009-11-01 12:29:08
Finished at: 2009-11-01 12:29:43
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkyl aryl ether | Checkmol | |
| aromatic compound | Checkmol | |
| carbonitrile | Checkmol | |
| primary amine | Checkmol | |
| primary aromatic amine | Checkmol | |
| secondary carboxylic acid amide | Checkmol | |
| Synonym | ||
| Acetamide, N-(5-(p-aminophenoxy)pentyl)-2-cyano- | Pubchem | |
| N-(5-(p-Aminophenoxy)pentyl)-2-cyanoacetamide | Pubchem | |
| CAS | ||
| 58186-00-8 | External | |
| InChI Identifier | ||
InChI=1/C14H19N3O2/c15-9-8-14(18)17-10-2-1-3-11-19-13-6-4-12(16)5 -7-13/h4-7H,1-3,8,10-11,16H2,(H,17,18) |
World Wide Molecular Matrix | |
| IUPAC | ||
| N-[5-(4-aminophenoxy)pentyl]-2-cyanoacetamide | PubChem | |
| Chemical Formula | ||
| C14H19N3O2 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 261.319560 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 261.147730 | BioSpider | |
| SMILES (Isomeric) | ||
C1=CC(=CC=C1N)OCCCCCNC(=O)CC#N |
PubChem | |
| SMILES (Canonical) | ||
C1=CC(=CC=C1N)OCCCCCNC(=O)CC#N |
PubChem | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 58186 | PubChem | |
| Pubchem Substance ID | ||
| 195078 | Pubchem | |
| 43115770 | Pubchem | |
| 49858051 | Pubchem | |
| 74776092 | Pubchem | |
| 8185640 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0779 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 1.52 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103764.sdf | Pubchem | |
| Mol File | ||
| 1257103758.mol | Molconvert | |
| Pdb File | ||
| 1257103783.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 25b6d7596380b1b7759404efdc55e1f1
Search Type: metabolite
Started at: 2009-11-01 12:29:43
Finished at: 2009-11-01 12:30:33
| Field | Result | Source |
|---|---|---|
| Name | ||
| Indoleacrylic acid | HMDB | |
| HMDB ID | ||
| HMDB00734 | HMDB | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| A natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate. | HMDB | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Indoles and Indole Derivatives | HMDB | |
| Chemical Species | ||
| alkene | HMDB | |
| aromatic compound | HMDB | |
| carboxylic acid | HMDB | |
| heterocyclic compound | HMDB | |
| Synonym | ||
| (2E)-3-(1H-indol-3-yl)-2-propenoic acid | Pubchem | |
| (2E)-3-(1H-indol-3-yl)acrylic acid | Pubchem | |
| (2E)-3-(1H-indol-3-yl)prop-2-enoic acid | Pubchem | |
| (Indol-3-yl)pyruvate | Pubchem | |
| 2-Propenoic acid, 3-(1-H-indol-3-yl) | Pubchem | |
| 2-Propenoic acid, 3-(1H-indol-3-yl)- | Pubchem | |
| 2-Propenoic acid, 3-(1H-indol-3-yl)-, (E)- | Pubchem | |
| 3-(1H-Indol-3-yl)-2-propenoic acid | Pubchem | |
| 3-(1H-indol-3-yl)acrylic acid (ACD/Name 4.0) | NCI | |
| 3-(3-Indolyl)acrylic acid | Pubchem | |
| 3-(Indol-3-yl)acrylic acid | Pubchem | |
| 3-(Indol-3-yl)pyruvate | Pubchem | |
| 3-Indolylacrylic acid | Pubchem | |
| 3-indoleacrylate | HMDB | |
| 3-indoleacrylic acid | HMDB | |
| I1625_SIGMA | Pubchem | |
| I2273_SIGMA | Pubchem | |
| I3807_ALDRICH | Pubchem | |
| IAA | Pubchem | |
| Indole-3β-acrylic acid | NCI | |
| Indole-3-acrylic acid | Pubchem | |
| Indole-3-pyruvate | Pubchem | |
| Indole-3beta-acrylic acid | Pubchem | |
| Indoleacrylate | HMDB | |
| Indoleacrylic acid (van) | Pubchem | |
| Indolepyruvate | Pubchem | |
| Indolepyruvic acid | Pubchem | |
| trans-3-Indoleacrylic acid | Pubchem | |
| CAS | ||
| 1204-06-4 | External | |
| InChI Identifier | ||
InChI=1/C11H8NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7H,(H, 13,14) |
World Wide Molecular Matrix | |
| IUPAC | ||
| 3-(1H-indol-3-yl)-acrylic acid | HMDB | |
| Chemical Formula | ||
| C11H9NO2 | HMDB | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 187.194660 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 187.063330 | BioSpider | |
| SMILES (Isomeric) | ||
O=C(O)\C=C/c2c1ccccc1nc2 |
ChemSpider | |
| SMILES (Canonical) | ||
OC(=O)C=CC1=CC2=C(N1)C=CC=C2 |
HMDB | |
| Kegg Compound | ||
| C00331 | HMDB | |
| Pubchem Compound ID | ||
| 5375048 | HMDB | |
| Pubchem Substance ID | ||
| 10441046 | HMDB | |
| 10441141 | HMDB | |
| 10653881 | HMDB | |
| 11658117 | HMDB | |
| 14797256 | Pubchem | |
| 157831 | HMDB | |
| 24880663 | Pubchem | |
| 24895938 | Pubchem | |
| 24895972 | Pubchem | |
| 24896048 | Pubchem | |
| 3133540 | HMDB | |
| 3625 | Kegg | |
| 39394025 | Pubchem | |
| 48094808 | Pubchem | |
| 49747795 | Pubchem | |
| 49747796 | Pubchem | |
| 49747797 | Pubchem | |
| 49983272 | Pubchem | |
| 50160528 | Pubchem | |
| 56298505 | Pubchem | |
| 57362441 | Pubchem | |
| 57566914 | Pubchem | |
| 57639766 | Pubchem | |
| 83583227 | Pubchem | |
| 85174980 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| 29750 | HMDB | |
| BioCyc | ||
| CPD-11578 | BioCyc | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| 180 - 186 oC | HMDB | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.236 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 2.29 [Predicted by ALOGPS] | Alogps | |
| 2.30 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103789.sdf | Pubchem | |
| Mol File | ||
| 1257103785.mol | Molconvert | |
| Pdb File | ||
| 1257103824.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
Q181W5[ UniProt | Analyze ] |
HMDB | |
Q181W6[ UniProt | Analyze ] |
HMDB | |
Q5LEP8[ UniProt | Analyze ] |
HMDB | |
Q5LEP9[ UniProt | Analyze ] |
HMDB | |
Q64VN4[ UniProt | Analyze ] |
HMDB | |
Q64VN5[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: be0b048be7f2c98edec4bcb58b784869
Search Type: metabolite
Started at: 2009-11-01 12:30:34
Finished at: 2009-11-01 12:31:36
| Field | Result | Source |
|---|---|---|
| Name | ||
| Inosinic acid | HMDB | |
| HMDB ID | ||
| HMDB00175 | HMDB | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| A purine nucleotide which has hypoxanthine as the base and one phosphate group esterified to the sugar moiety. Inosinic acid is a nucleotide present in muscle and other tissues. It is formed by the deamination of AMP and when hydrolysed produces inosine. Inosinic acid is the ribonucleotide of hypoxanthine and is the first compound formed during the synthesis of purine. (Wikipedia) | HMDB | |
| Inosinic acid or inosine monophosphate (IMP) is a nucleoside monophosphate. Inosinic acid is important in metabolism. It is the ribonucleotide of hypoxanthine and the first nucleotide formed during the synthesis of purine. It is formed by the deamination of adenosine monophosphate, and is hydrolysed to form inosine. | Wikipedia | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Nucleotides | HMDB | |
| Chemical Species | ||
| 1,2-diol | HMDB | |
| aromatic compound | HMDB | |
| heterocyclic compound | HMDB | |
| oxo(het)arene | HMDB | |
| phosphoric acid ester | HMDB | |
| secondary alcohol | HMDB | |
| Synonym | ||
| 1yfz | Pubchem | |
| 2'-inosine-5'-monophosphate | Pubchem | |
| 5'-IMP | HMDB | |
| 5'-Inosinate | HMDB | |
| 5'-Inosine monophosphate | HMDB | |
| 5'-Inosinic acid | HMDB | |
| 5'-Inosinic acid polymers | Pubchem | |
| 5'-Inosinic acid, homopolymer (9CI) | Pubchem | |
| 5'-Inosinic acid, polymers (8CI) | Pubchem | |
| IMP | HMDB | |
| Inosine 5' monophosphate | Pubchem | |
| Inosine 5'-Monophosphoric acid | Pubchem | |
| Inosine 5'-monophosphate | HMDB | |
| Inosine 5'-phosphate | HMDB | |
| Inosine monophosphate | HMDB | |
| Inosine polynucleotides | Pubchem | |
| Inosine-5'-monophosphate | HMDB | |
| Inosine-5'-monophosphoric acid | Pubchem | |
| Oligoinosinic acid | Pubchem | |
| Poly I | Pubchem | |
| Poly(ri) | Pubchem | |
| Polyi | Pubchem | |
| Polyinosine | Pubchem | |
| Polyinosinic acid | Pubchem | |
| Polyinosinic acids | Pubchem | |
| Polyriboinosinic acid | Pubchem | |
| CAS | ||
| 131-99-7 | External | |
| InChI Identifier | ||
InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13 -5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18, 19,20)/t4-,6-,7-,10-/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| [3,4-dihydroxy-5-(6-hydroxypurin-9-yl)-oxolan-2-yl]methoxyphosphonic acid | HMDB | |
| Chemical Formula | ||
| C10H13N4O8P | HMDB | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 348.205980 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 348.047100 | BioSpider | |
| SMILES (Isomeric) | ||
O=C3/N=C\Nc1c3ncn1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)COP(=O)(O)O |
ChemSpider | |
| SMILES (Canonical) | ||
OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CNC2=O |
HMDB | |
| Kegg Compound | ||
| C00130 | HMDB | |
| Pubchem Compound ID | ||
| 8582 | HMDB | |
| Pubchem Substance ID | ||
| 14720270 | Pubchem | |
| 14876084 | Pubchem | |
| 14945206 | Pubchem | |
| 151738 | HMDB | |
| 177307 | HMDB | |
| 24697872 | Pubchem | |
| 25636028 | Pubchem | |
| 26702341 | Pubchem | |
| 26705921 | Pubchem | |
| 26705926 | Pubchem | |
| 26736201 | Pubchem | |
| 26750660 | Pubchem | |
| 29227253 | Pubchem | |
| 3430 | Kegg | |
| 3725895 | HMDB | |
| 46391985 | Pubchem | |
| 46392844 | Pubchem | |
| 46392845 | Pubchem | |
| 46393007 | Pubchem | |
| 46393652 | Pubchem | |
| 46393705 | Pubchem | |
| 49655337 | Pubchem | |
| 49985039 | Pubchem | |
| 50086997 | Pubchem | |
| 50087003 | Pubchem | |
| 57325113 | Pubchem | |
| 57580794 | Pubchem | |
| 57580820 | Pubchem | |
| 57580825 | Pubchem | |
| 6436024 | HMDB | |
| 7888381 | HMDB | |
| 8025323 | HMDB | |
| 8028013 | HMDB | |
| 8028199 | HMDB | |
| 80693911 | Pubchem | |
| 81060076 | Pubchem | |
| 8145617 | HMDB | |
| 820101 | HMDB | |
| 820531 | HMDB | |
| 820670 | HMDB | |
| 820681 | HMDB | |
| 823030 | HMDB | |
| 824410 | HMDB | |
| 824419 | HMDB | |
| 824422 | HMDB | |
| 824841 | HMDB | |
| 825944 | HMDB | |
| 826549 | HMDB | |
| 826551 | HMDB | |
| 829137 | HMDB | |
| 829142 | HMDB | |
| 831000 | HMDB | |
| 834259 | HMDB | |
| 834953 | HMDB | |
| 835063 | HMDB | |
| 835066 | HMDB | |
| 835070 | HMDB | |
| 835762 | Pubchem | |
| 835836 | HMDB | |
| 835854 | HMDB | |
| 85149310 | Pubchem | |
| 85164998 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| 17202 | HMDB | |
| BioCyc | ||
| IMP | HMDB | |
| Wikipedia | ||
| Inosinic acid | HMDB | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 2.74 mg/mL [Predicted by ALOGPS] | Alogps | |
| 5.92 mg/mL at 25 oC [MEYLAN,WM et al. (1996)] | PhysProp | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| -1.50 [MEYLAN,WM & HOWARD,PH (1995)] | PhysProp | |
| -1.72 [Predicted by ALOGPS] | Alogps | |
| -2.04 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| 2.4 | PhysProp | |
| SDF File | ||
| 1257103846.sdf | Pubchem | |
| Mol File | ||
| 1257103865.mol | Molconvert | |
| Pdb File | ||
| 1257103885.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| map01060 - Biosynthesis of plant secondary metabolites | Kegg Compound | |
| Enzymes | ||
P00492[ UniProt | Analyze ] |
HMDB | |
P06737[ UniProt | Analyze ] |
HMDB | |
P11216[ UniProt | Analyze ] |
HMDB | |
P11217[ UniProt | Analyze ] |
HMDB | |
P12268[ UniProt | Analyze ] |
HMDB | |
P23109[ UniProt | Analyze ] |
HMDB | |
P31939[ UniProt | Analyze ] |
HMDB | |
P36959[ UniProt | Analyze ] |
HMDB | |
P49902[ UniProt | Analyze ] |
HMDB | |
P49961[ UniProt | Analyze ] |
HMDB | |
Q01433[ UniProt | Analyze ] |
HMDB | |
Q5MY95[ UniProt | Analyze ] |
HMDB | |
Q8N142[ UniProt | Analyze ] |
HMDB | |
Q8N3H3[ UniProt | Analyze ] |
HMDB | |
Q8NE73[ UniProt | Analyze ] |
HMDB | |
Q8TCD5[ UniProt | Analyze ] |
HMDB | |
Q8WVQ1[ UniProt | Analyze ] |
HMDB | |
Q96P26[ UniProt | Analyze ] |
HMDB | |
Q9BXI3[ UniProt | Analyze ] |
HMDB | |
Q9BY32[ UniProt | Analyze ] |
HMDB | |
Q9H0P0[ UniProt | Analyze ] |
HMDB | |
Q9NPB1[ UniProt | Analyze ] |
HMDB | |
Q9P2T1[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: e22384f20af498778d3a99540ff3d1f8
Search Type: metabolite
Started at: 2009-11-01 12:31:36
Finished at: 2009-11-01 12:32:31
| Field | Result | Source |
|---|---|---|
| Name | ||
| Inositol phosphate | HMDB | |
| HMDB ID | ||
| HMDB02985 | HMDB | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| An intermediate step in the metabolism of glucose-6-phosphate to myo-inositol. myo-Inositol is synthesized from glucose-6-phosphate (G-6-P) in two steps. First, G-6-P is isomerised by INYNA1 to myo-inositol 1-phosphate, which is then dephosphorylated by IMPA1 to give myo-inositol | HMDB | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Alcohol Phosphates | HMDB | |
| Chemical Species | ||
| 1,2-diol | HMDB | |
| phosphoric acid ester | HMDB | |
| secondary alcohol | HMDB | |
| Synonym | ||
| 1D-myo-Inositol 1-monophosphate | HMDB | |
| 1D-myo-Inositol 1-phosphate | HMDB | |
| 1D-myo-inositol 1-(dihydrogen phosphate) | Pubchem | |
| D-Myo-Inositol-1-Phosphate | HMDB | |
| D-myo-Inositol 1-phosphate | Pubchem | |
| D-myo-Inositol, 1-(dihydrogen phosphate) | Pubchem | |
| D-myo-Inositol, 3-(dihydrogen phosphate) | Pubchem | |
| IPD | Pubchem | |
| Inositol 1-monophosphate | HMDB | |
| Inositol 1-phosphate | Pubchem | |
| Inositol 3-phosphate | Pubchem | |
| Myoinositol 1-phosphate | Pubchem | |
| Myoinositol 3-phosphate | Pubchem | |
| myo-Inositol 1-phosphate | Pubchem | |
| CAS | ||
| 15421-51-9 | External | |
| InChI Identifier | ||
InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H ,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid | HMDB | |
| Chemical Formula | ||
| C6H13O9P | HMDB | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 260.135780 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 260.029720 | BioSpider | |
| SMILES (Isomeric) | ||
O=P(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)(O)O |
ChemSpider | |
| SMILES (Canonical) | ||
OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O |
HMDB | |
| Kegg Compound | ||
| C01177 | HMDB | |
| Pubchem Compound ID | ||
| 107737 | HMDB | |
| Pubchem Substance ID | ||
| 11533101 | HMDB | |
| 15197024 | Pubchem | |
| 24770706 | Pubchem | |
| 26702932 | Pubchem | |
| 37048255 | Pubchem | |
| 4404 | Kegg | |
| 44436705 | Pubchem | |
| 57338221 | Pubchem | |
| 685004 | HMDB | |
| 742512 | HMDB | |
| 74807456 | Pubchem | |
| 820279 | HMDB | |
| 822804 | HMDB | |
| 825550 | HMDB | |
| 841534 | HMDB | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| 18297 | HMDB | |
| BioCyc | ||
| CPD-180 | HMDB | |
| Wikipedia | ||
| Inositol phosphate | HMDB | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 39.5 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| -1.98 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103902.sdf | Pubchem | |
| Mol File | ||
| 1257103918.mol | Molconvert | |
| Pdb File | ||
| 1257103941.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
Q9NPH2[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 147b74f669ef599af37247b474bcd235
Search Type: metabolite
Started at: 2009-11-01 12:32:31
Finished at: 2009-11-01 12:33:22
| Field | Result | Source |
|---|---|---|
| Name | ||
| L-Kynurenine | HMDB | |
| HMDB ID | ||
| HMDB00684 | HMDB | |
| Bigg ID | ||
| 1485286 | BIGG | |
| Description | ||
| Kynurenine is a metabolite of the amino acid tryptophan used in the production of niacin. L-kynurenine is a central compound of the pathway of tryptophan metabolism pathway since it can change to the neuroprotective agent kynurenic acid or to the neurotoxic agent quinolinic acid. The break-up of these endogenous compounds' balance can be observable in many disorders. It can occur in neurodegenerative disorders, such as Parkinson's disease, Huntington's and Alzheimer's disease, in stroke, in epilepsy, in multiple sclerosis, in amyotrophic lateral sclerosis, and in mental failures, such as schizophrenia and depression. | HMDB | |
| L-Kynurenine [(S)-kynurenine] is a metabolite of the amino acid L-tryptophan used in the production of niacin. It has been associated with tics. | Wikipedia | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Amino Acids | HMDB | |
| Nitrogenous Compounds | NuGO | |
| Chemical Species | ||
| alpha-aminoacid | HMDB | |
| aromatic compound | HMDB | |
| carboxylic acid | HMDB | |
| ketone | HMDB | |
| primary aliphatic amine (alkylamine) | HMDB | |
| primary amine | HMDB | |
| primary aromatic amine | HMDB | |
| Synonym | ||
| (+-)-kynurenine | Pubchem | |
| (+/-)-kynurenine | Pubchem | |
| (S)-alpha,2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate | HMDB | |
| .alpha.-2-diamino-.gamma.-oxobenzenebutyric acid | Pubchem | |
| 2-Amino-3-(2-aminobenzoyl)propionic acid | Pubchem | |
| 2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid | NIST | |
| 2-Amino-4-(2-aminophenyl)-4-oxobutyric acid | Pubchem | |
| 3-(2-aminobenzoyl)-alanine | Pubchem | |
| 3-(3-Hydroxyanthraniloyl)-L-alanine | HMDB | |
| 3-Anthraniloylalanine | HMDB | |
| 3-Hydroxy-L-kynurenine | HMDB | |
| 3-anthraniloyl-Alanine | HMDB | |
| 3-anthraniloyl-l-alanine | BIGG | |
| Alanine, 3-anthraniloyl- | NIST | |
| Alanine, 3-anthraniloyl- (8CI) | Pubchem | |
| Alanine, 3-anthraniloyl-, DL- | Pubchem | |
| Benzenebutanoic acid, .alpha.,2-diamino-.gamma.-oxo- | Pubchem | |
| Benzenebutanoic acid, .alpha.,2-diamino-.gamma.-oxo-, (S)- | Pubchem | |
| Benzenebutanoic acid, alpha,2-diamino-gamma-oxo- | Pubchem | |
| Benzenebutanoic acid, alpha,2-diamino-gamma-oxo- (9CI) | Pubchem | |
| DL-kynurenine | HMDB | |
| DL-kynurenine sulfate | Pubchem | |
| DL-kynureninefree base | HMDB | |
| Kynurenin | HMDB | |
| Kynurenine | NIST | |
| Quinurenine | HMDB | |
| alpha,2-diamino-gamma-oxo-Benzenebutanoate | HMDB | |
| alpha,2-diamino-gamma-oxo-Benzenebutanoic acid | HMDB | |
| alpha-2-Diamino-gamma-oxobenzenebutyric acid | Pubchem | |
| CAS | ||
| 343-65-7 | External | |
| InChI Identifier | ||
InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H ,5,11-12H2,(H,14,15) |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid | HMDB | |
| Chemical Formula | ||
| C10H12N2O3 | BIGG | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 208.213880 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 208.084790 | BioSpider | |
| SMILES (Isomeric) | ||
O=C(c1ccccc1N)CC(C(=O)O)N |
ChemSpider | |
| SMILES (Canonical) | ||
NC(CC(=O)C1=CC=CC=C1N)C(O)=O |
HMDB | |
| Kegg Compound | ||
| C01718 | HMDB | |
| Pubchem Compound ID | ||
| 846 | HMDB | |
| Pubchem Substance ID | ||
| 10396351 | HMDB | |
| 10396354 | HMDB | |
| 10519432 | HMDB | |
| 11341601 | HMDB | |
| 11361784 | HMDB | |
| 11364056 | HMDB | |
| 11366618 | HMDB | |
| 11369180 | HMDB | |
| 11371802 | HMDB | |
| 11375672 | HMDB | |
| 11377342 | HMDB | |
| 11485076 | HMDB | |
| 11487186 | HMDB | |
| 11489196 | HMDB | |
| 11490597 | HMDB | |
| 11493730 | HMDB | |
| 11494976 | HMDB | |
| 11537756 | HMDB | |
| 14717663 | Pubchem | |
| 152788 | HMDB | |
| 15389952 | Pubchem | |
| 24439205 | Pubchem | |
| 24882101 | Pubchem | |
| 26612119 | Pubchem | |
| 26679545 | Pubchem | |
| 26749660 | Pubchem | |
| 26753761 | Pubchem | |
| 2887 | HMDB | |
| 3728580 | Pubchem | |
| 47719655 | Pubchem | |
| 48392916 | Pubchem | |
| 4855 | Kegg | |
| 49747909 | Pubchem | |
| 49747910 | Pubchem | |
| 50892771 | Pubchem | |
| 51075061 | Pubchem | |
| 57320531 | Pubchem | |
| 57651839 | Pubchem | |
| 5856540 | HMDB | |
| 680422 | HMDB | |
| 7990885 | HMDB | |
| 8150820 | HMDB | |
| 83592723 | Pubchem | |
| 841980 | HMDB | |
| 85087170 | Pubchem | |
| 85240506 | Pubchem | |
| OMIM ID | ||
| 236800 | HMDB | |
| 276100 | HMDB | |
| ChEBI | ||
| 28683 | DrugBank | |
| BioCyc | ||
| L-KYNURENINE | HMDB | |
| Wikipedia | ||
| Kynurenine | HMDB | |
| Melting Point | ||
| 191 oC | HMDB | |
| Charge | ||
| 0 | BIGG | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 1.67 mg/mL [Predicted by ALOGPS] | Alogps | |
| 986 mg/mL at 25 oC [MEYLAN,WM et al. (1996)] | PhysProp | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| -1.93 [Predicted by ALOGPS] | HMDB | |
| -2.25 [MEYLAN,WM & HOWARD,PH (1995)] | PhysProp | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257103963.sdf | Pubchem | |
| Mol File | ||
| 1257103979.mol | Molconvert | |
| Pdb File | ||
| 1257103996.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Hydroxykynureninuria | OMIM | |
| Kynureninase deficiency | OMIM | |
| Tryptophanuria with dwarfism | OMIM | |
| Xanthurenic aciduria | OMIM | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
O15229[ UniProt | Analyze ] |
HMDB | |
Q16719[ UniProt | Analyze ] |
HMDB | |
Q16773[ UniProt | Analyze ] |
HMDB | |
Q4W5N8[ UniProt | Analyze ] |
HMDB | |
Q63HM1[ UniProt | Analyze ] |
HMDB | |
Q6YP21[ UniProt | Analyze ] |
HMDB | |
Q8N5Z0[ UniProt | Analyze ] |
HMDB | |
Q9BVW3[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| cytosol | BIGG | |
| Reaction (query compound consumed) | ||
| L-Kynurenine:2-oxoglutarate aminotransferase | BIGG | |
| kynureninase | BIGG | |
| kynurenine 3-monooxygenase | BIGG | |
| Reaction (query compound produced) | ||
| N-Formyl-L-kynurenine amidohydrolase | BIGG | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 8b11455e4eec9e25570c3f978d48e0c6
Search Type: metabolite
Started at: 2009-11-01 12:33:22
Finished at: 2009-11-01 12:34:18
| Field | Result | Source |
|---|---|---|
| Name | ||
| L-Leucine | HMDB | |
| HMDB ID | ||
| HMDB00687 | HMDB | |
| Bigg ID | ||
| 33942 | BIGG | |
| Description | ||
| An essential amino acid. (Claim) Leucine helps with the regulation of blood-sugar levels, the growth and repair of muscle tissue (such as bones, skin and muscles), growth hormone production, wound healing as well as energy regulation. It can assist to prevent the breakdown of muscle proteins that sometimes occur after trauma or severe stress. It may also be beneficial for individuals with phenylketonuria - a condition in which the body cannot metabolize the amino acid phenylalanine | DrugBank | |
| Branched chain amino acids (BCAA) are essential amino acids whose carbon structure is marked by a branch point. These three amino acids are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. 'BCAA' denotes valine, isoleucine and leucine which are branched chain essential amino acids. Despite their structural similarities, the branched amino acids have different metabolic routes, with valine going solely to carbohydrates, leucine solely to fats and isoleucine to both. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Many types of inborn errors of BCAA metabolism exist, and are marked by various abnormalities. The most common form is the maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAA and at least one form is correctable by supplementation with 10 mg of biotin daily. BCAA are useful because they are metabolized primarily by muscle. Stress state- e.g surgery, trauma, cirrhosis, infections, fever and starvation--require proportionately more BCAA than other amino acids and probably proportionately more leucine than either valine or isoleucine. BCAA and other amino acids are frequently fed intravenously (TPN) to malnourished surgical patients and in some cases of severe trauma. BCAA, particularly leucine, stimulate protein synthesis, increase reutilization of amino acids in many organs and reduce protein breakdown. Furthermore, leucine can be an important source of calories, and is superior as fuel to the ubiquitous intravenous glucose (dextrose). Leucine also stimulates insulin release, which in turn stimulates protein synthesis and inhibits protein breakdown. These effects are particularly useful in athletic training. BCAA should also replace the use of steroids as commonly used by weightlifters. Huntington's chorea and anorexic disorders both are characterized by low serum BCAA. These diseases, as well as forms of Parkinson's, may respond to BCAA therapy. BCAA, and particularly leucine, are among the amino acids most essential for muscle health. (http://www.dcnutrition.com) | HMDB | |
| Leucine (abbreviated as Leu or L) is an α-amino acid with the chemical formula HO2CCH(NH2)CH2CH(CH3)2. It is an essential amino acid, which means that humans cannot synthesise it. Its codons are UUA, UUG, CUU, CUC, CUA, and CUG. With a hydrocarbon side chain, leucine is classified as a hydrophobic amino acid. It has an isobutyl R group. Leucine is a major component of the sub units in ferritin, astacin and other 'buffer' proteins. | Wikipedia | |
| Leucine is a branched-chain amino acid (BCAA) since it possesses an aliphatic side-chain that is non-linear. | Wikipedia | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Amino Acids | HMDB | |
| Amino Acids and Nitrogenous Compounds | NuGO | |
| Chemical Species | ||
| alpha-aminoacid | HMDB | |
| carboxylic acid | HMDB | |
| primary aliphatic amine (alkylamine) | HMDB | |
| primary amine | HMDB | |
| Synonym | ||
| α-amino-α-aminoisocaproic acid | NCI | |
| α-amino-«gamma»-methylvaleric acid | NIST | |
| α-aminoisocaproic acid | NIST | |
| (14C)Leucine, L- | Pubchem | |
| (2S)-2-Amino-4-methylpentanoate | HMDB | |
| (2S)-2-Amino-4-methylpentanoic acid | HMDB | |
| (2S)-alpha-2-Amino-4-methylvaleric acid | Pubchem | |
| (2S)-alpha-Leucine | Pubchem | |
| (3H)Leucine | Pubchem | |
| (S)-2-Amino-4-methyl-pentanoic acid | Pubchem | |
| (S)-2-Amino-4-methylpentanoate | HMDB | |
| (S)-2-Amino-4-methylpentanoic acid | HMDB | |
| (S)-2-Amino-4-methylvalerate | HMDB | |
| (S)-2-Amino-4-methylvaleric acid | HMDB | |
| (s)-(+)-leucine | HMDB | |
| (s)-leucine | HMDB | |
| 1-Leucine | NIST | |
| 14C-Leucine | Pubchem | |
| 1lan | Pubchem | |
| 1usk | Pubchem | |
| 2-Amino-4-methyl-valeric acid | Pubchem | |
| 2-Amino-4-methylpentanoic acid | NIST | |
| 2-Amino-4-methylpentanoic acid (L) | Pubchem | |
| 2-Amino-4-methylpentanoic acid, (S)- | Pubchem | |
| 2-Amino-4-methylvaleric acid (L) | Pubchem | |
| 2-amino-4-methylvaleric acid | BIGG | |
| 4-methyl-L-Norvaline | HMDB | |
| Alpha-aminoisocaproic acid | Pubchem | |
| FEMA No. 3297 | Pubchem | |
| L(+)-leucine | NCI | |
| L-(+)-leucine | HMDB | |
| L-(-)-2-Amino-4-methylpentanoic acid | NIST | |
| L-2-Amino-4-methylpentanoic acid | Pubchem | |
| L-Leucine (JP15) | Pubchem | |
| L-Leucine, labeled with carbon-14 | Pubchem | |
| L-Norvaline, 4-methyl- | Pubchem | |
| L-a-aminoisocaproate | HMDB | |
| L-a-aminoisocaproic acid | HMDB | |
| L-alpha-aminoisocaproate | HMDB | |
| L-alpha-aminoisocaproic acid | HMDB | |
| L-leucin | Pubchem | |
| L-leucine, homopolymer | Pubchem | |
| L-leucine, labeled with tritium | Pubchem | |
| L-leuzin | Pubchem | |
| L6914_SIGMA | Pubchem | |
| L8000_SIGMA | Pubchem | |
| L8912_SIGMA | Pubchem | |
| LEU | HMDB | |
| Leucin | NIST | |
| Leucin [german] | Pubchem | |
| Leucina | Pubchem | |
| Leucina [inn-spanish] | Pubchem | |
| Leucina [latin,spanish] | Pubchem | |
| Leucine | HMDB | |
| Leucine (H-3) | Pubchem | |
| Leucine (usp) | Pubchem | |
| Leucine (van) | Pubchem | |
| Leucine [usan:inn] | Pubchem | |
| Leucine, l- | NIST | |
| Leucine,(l) | NCI | |
| Leucinum | Pubchem | |
| Leucinum [inn-latin] | Pubchem | |
| Norvaline, 4-methyl- | NIST | |
| Pentanoic acid, 2-amino-4-methyl- | NIST | |
| Pentanoic acid, 2-amino-4-methyl-, (S)- | NIST | |
| Poly(l-leucine) | Pubchem | |
| Polyleucine | Pubchem | |
| UNII-GMW67QNF9C | Pubchem | |
| Valeric acid, 2-amino-4-methyl- | NIST | |
| Valeric acid, 2-amino-4-methyl-, (S)- | Pubchem | |
| iso-C4H9CH(NH2)COOH | NIST | |
| l-(14C)Leucine | Pubchem | |
| leucine (ACD/Name 4.0) | NCI | |
| nchembio.186-comp60 | Pubchem | |
| nchembio.198-comp4 | Pubchem | |
| CAS | ||
| 61-90-5 | External | |
| InChI Identifier | ||
InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) |
World Wide Molecular Matrix | |
| IUPAC | ||
| (2S)-2-amino-4-methyl-pentanoic acid | HMDB | |
| Chemical Formula | ||
| C6H13NO2 | BIGG | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 131.172920 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 131.094630 | BioSpider | |
| SMILES (Isomeric) | ||
O=C(O)C(N)CC(C)C |
ChemSpider | |
| SMILES (Canonical) | ||
CC(C)CC(N)C(O)=O |
HMDB | |
| Kegg Compound | ||
| C00123 | HMDB | |
| Pubchem Compound ID | ||
| 6106 | HMDB | |
| Pubchem Substance ID | ||
| 10317235 | HMDB | |
| 10530134 | HMDB | |
| 11459278 | HMDB | |
| 11459418 | HMDB | |
| 148996 | HMDB | |
| 15146625 | Pubchem | |
| 15218991 | Pubchem | |
| 24874858 | Pubchem | |
| 24886442 | Pubchem | |
| 24896388 | Pubchem | |
| 24896488 | Pubchem | |
| 24896510 | Pubchem | |
| 24901619 | Pubchem | |
| 26651805 | Pubchem | |
| 26707948 | Pubchem | |
| 29225114 | Pubchem | |
| 3423 | Kegg | |
| 4253012 | HMDB | |
| 46391850 | Pubchem | |
| 46392412 | Pubchem | |
| 46393330 | Pubchem | |
| 48416162 | Pubchem | |
| 49747925 | Pubchem | |
| 49835907 | Pubchem | |
| 49988821 | Pubchem | |
| 50108366 | Pubchem | |
| 57323191 | Pubchem | |
| 57581300 | Pubchem | |
| 57581304 | Pubchem | |
| 57651866 | Pubchem | |
| 57654329 | Pubchem | |
| 57654969 | Pubchem | |
| 57654972 | Pubchem | |
| 57654976 | Pubchem | |
| 595259 | HMDB | |
| 6436525 | HMDB | |
| 6436533 | HMDB | |
| 6436536 | HMDB | |
| 6436708 | HMDB | |
| 698785 | HMDB | |
| 711052 | HMDB | |
| 733530 | HMDB | |
| 741976 | HMDB | |
| 7847098 | HMDB | |
| 7888630 | HMDB | |
| 80033595 | Pubchem | |
| 8025197 | HMDB | |
| 81044540 | Pubchem | |
| 81055047 | Pubchem | |
| 81067304 | Pubchem | |
| 81067316 | Pubchem | |
| 81067332 | Pubchem | |
| 81067369 | Pubchem | |
| 81067393 | Pubchem | |
| 8143308 | HMDB | |
| 8153821 | HMDB | |
| 832925 | HMDB | |
| 838753 | HMDB | |
| 841561 | HMDB | |
| 85164890 | Pubchem | |
| OMIM ID | ||
| 162080 | HMDB | |
| 240800 | HMDB | |
| 246450 | HMDB | |
| ChEBI | ||
| 15603 | HMDB | |
| BioCyc | ||
| LEU | HMDB | |
| Wikipedia | ||
| Leucine | HMDB | |
| Melting Point | ||
| 268-288 | HMDB | |
| Charge | ||
| 0 | BIGG | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| 1257104039.pdf | www.sciencelab.com | |
| 1257104041.pdf | HMDB | |
| Experimental Water Solubility | ||
| 21.5 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] | PhysProp | |
| Predicted Water Solubility | ||
| 69.8 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| -1.52 [HANSCH,C ET AL. (1995)] | PhysProp | |
| Predicted LogP | ||
| -1.82 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| 2.35 | PhysProp | |
| SDF File | ||
| 1257104010.sdf | Pubchem | |
| Mol File | ||
| 1257104027.mol | Molconvert | |
| Pdb File | ||
| 1257104043.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| 3-@hydroxy-3-methylglutaryl-coa lyase deficiency | OMIM | |
| D14s46e retinitis pigmentosa 27 | OMIM | |
| HL deficiency | OMIM | |
| HMG-coa lyase | OMIM | |
| HMG-coa lyase deficiency | OMIM | |
| Hmgcl | OMIM | |
| Hydroxymethylglutaric aciduria | OMIM | |
| Hypoglycemia, leucine-induced | OMIM | |
| LIH | OMIM | |
| Leucine metabolism, defect in 3-@hydroxy-3-methylglutaryl-coa lyase | OMIM | |
| Leucine-sensitive hypoglycemia of infancy | OMIM | |
| NRL | OMIM | |
| Neural retina leucine zipper | OMIM | |
| Neural retina-specific gene | OMIM | |
| RP27 | OMIM | |
| Retinal degeneration, autosomal recessive, clumped pigment type | OMIM | |
| Pathway | ||
| map01060 - Biosynthesis of plant secondary metabolites | Kegg Compound | |
| Enzymes | ||
O15382[ UniProt | Analyze ] |
HMDB | |
O60294[ UniProt | Analyze ] |
HMDB | |
P08195[ UniProt | Analyze ] |
HMDB | |
P54687[ UniProt | Analyze ] |
HMDB | |
Q15031[ UniProt | Analyze ] |
HMDB | |
Q9P2J5[ UniProt | Analyze ] |
HMDB | |
Q9UHI5[ UniProt | Analyze ] |
HMDB | |
Q9UIC8[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| cytosol | BIGG | |
| extra-organism | BIGG | |
| mitochondria | BIGG | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| L-Leucine exchange | BIGG | |
| leucine transaminase | BIGG | |
| leucine transaminase, mitochondrial | BIGG | |
| Reaction (query compound is transported across a membrane) | ||
| L-leucine transport in via sodium symport | BIGG | |
| L-leucine transport via diffusion (extracellular to cytosol) | BIGG | |
| Methionine/Leucine exchange (Met in) | BIGG | |
| leucine mitochondrial transport | BIGG |
Search summary:
Session ID: 2400a0325eee5b5d00c04aad774fa394
Search Type: metabolite
Started at: 2009-11-01 12:34:18
Finished at: 2009-11-01 12:34:55
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| carboxylic acid ester | Checkmol | |
| ketone | Checkmol | |
| Synonym | ||
| Dimethyl (3-oxocyclohexyl)malonate | Pubchem | |
| Propanedioic acid, (3-oxocyclohexyl)-, dimethyl ester | Pubchem | |
| CAS | ||
| 1109-75-7 | External | |
| InChI Identifier | ||
InChI=1/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H, 3-6H2,1-2H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| dimethyl 2-(3-oxocyclohexyl)propanedioate | PubChem | |
| Chemical Formula | ||
| C11H16O5 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 228.241740 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 228.099770 | BioSpider | |
| SMILES (Isomeric) | ||
COC(=O)C(C1CCCC(=O)C1)C(=O)OC |
PubChem | |
| SMILES (Canonical) | ||
COC(=O)C(C1CCCC(=O)C1)C(=O)OC |
PubChem | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 358296 | PubChem | |
| Pubchem Substance ID | ||
| 11253954 | Pubchem | |
| 11409883 | Pubchem | |
| 14717237 | Pubchem | |
| 16107636 | Pubchem | |
| 26514659 | Pubchem | |
| 41504221 | Pubchem | |
| 488467 | Pubchem | |
| 5336941 | Pubchem | |
| 56405321 | Pubchem | |
| 79047446 | Pubchem | |
| 8910665 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 9.77 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 0.53 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257104075.sdf | Pubchem | |
| Mol File | ||
| 1257104069.mol | Molconvert | |
| Pdb File | ||
| 1257104095.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: e237cf37adda0adcd7862d883fa2fbeb
Search Type: metabolite
Started at: 2009-11-01 12:34:55
Finished at: 2009-11-01 12:35:52
| Field | Result | Source |
|---|---|---|
| Name | ||
| Literature | PubChem | |
| HMDB ID | ||
| Not Available | Not Applicable | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkene | Checkmol | |
| ketone | Checkmol | |
| Synonym | ||
| 2,5-Cyclohexadien-1-one, 4-acetylimino- | Pubchem | |
| 4-Acetylimino-2,5-cyclohexadien-1-one | Pubchem | |
| A7300_ALDRICH | Pubchem | |
| A7300_SIGMA | Pubchem | |
| Acetamide, N-(4-oxo-2,5-cyclohexadien-1-ylidene)- | Pubchem | |
| Acetimidoquinone | Pubchem | |
| N-(4-Oxo-1-cyclohexa-2,5-dienylidene)acetamide | Pubchem | |
| N-(4-Oxo-2,5-cyclohexadien-1-ylidene)acetamide | Pubchem | |
| N-(4-Oxo-2,5-cyclohexadienylidene)acetamide | Pubchem | |
| N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide | Pubchem | |
| N-acetyl-1,4-benzoquinone imine | Pubchem | |
| N-acetyl-4-benzoquinone imine | Pubchem | |
| N-acetyl-4-benzoquinoneimine | Pubchem | |
| N-acetyl-4-benzoquinoneimine, 3,5-(14)C-labeled cpd | Pubchem | |
| N-acetyl-p-benzo-quinone imine | Pubchem | |
| N-acetyl-p-benzoquinone | Pubchem | |
| N-acetyl-p-benzoquinone imine | Pubchem | |
| N-acetyl-p-benzoquinoneimine | Pubchem | |
| N-acetyl-p-quinonimine | Pubchem | |
| N-acetylbenzoquinoneimine | Pubchem | |
| NABQ | Pubchem | |
| Napqi | Pubchem | |
| CAS | ||
| 50700-49-7 | External | |
| InChI Identifier | ||
InChI=1/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide | PubChem | |
| Chemical Formula | ||
| C8H7NO2 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 149.146680 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 149.047680 | BioSpider | |
| SMILES (Isomeric) | ||
O=C\1/C=C\C(=N/C(=O)C)/C=C/1 |
ChemSpider | |
| SMILES (Canonical) | ||
CC(=O)N=C1C=CC(=O)C=C1 |
PubChem | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 39763 | PubChem | |
| Pubchem Substance ID | ||
| 12085919 | Pubchem | |
| 14967744 | Pubchem | |
| 180738 | Pubchem | |
| 24891199 | Pubchem | |
| 3157570 | Pubchem | |
| 34705623 | Pubchem | |
| 4709584 | Pubchem | |
| 49860059 | Pubchem | |
| 57312339 | Pubchem | |
| 57653880 | Pubchem | |
| 74502607 | Pubchem | |
| 81065532 | Pubchem | |
| 8146711 | Pubchem | |
| 8176216 | Pubchem | |
| 84942668 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| 29132 | Chebi | |
| BioCyc | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| 74.5 oC | PhysProp | |
| Charge | ||
| Not Available | Not Applicable | |
| State | ||
| Solid | BioSpider | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.987 mg/mL [Predicted by ALOGPS] | Alogps | |
| 32.2 mg/mL at 25 oC [MEYLAN,WM et al. (1996)] | PhysProp | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 0.45 [MEYLAN,WM & HOWARD,PH (1995)] | PhysProp | |
| 0.53 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1257104109.sdf | Pubchem | |
| Mol File | ||
| 1257104097.mol | Molconvert | |
| Pdb File | ||
| 1257104138.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
| Not Available | Not Applicable | |
| Compartments | ||
| Not Available | Not Applicable | |
| Reaction (query compound consumed) | ||
| Not Available | Not Applicable | |
| Reaction (query compound produced) | ||
| Not Available | Not Applicable | |
| Reaction, reversible (query compound neither consumed nor produced) | ||
| Not Available | Not Applicable | |
| Reaction (query compound is transported across a membrane) | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 7a18f6f95d261a924db5fad7bd488cf5
Search Type: metabolite
Started at: 2009-11-01 12:35:52
Finished at: 2009-11-01 12:36:47
| Field | Result | Source |
|---|---|---|
| Name | ||
| N-Acetylserine | HMDB | |
| HMDB ID | ||
| HMDB02931 | HMDB | |
| Bigg ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Acetylation of the N-terminal amino acid (-NH2 acetylation) is a common protein modification in eukaryotes but is rarely encountered in prokaryotes. In mammalians,80 to 90 percent of the cytosolic proteins are subjected to an irreversible, cotranslational amino acid acetylation at their N-terminus. Acetylation of the N-terminal amino acid (-NH2 acetylation) is a common protein modification in eukaryotes but is rarely encountered in prokaryotes. In mammalians, 80 to 90 percent of the cytosolic proteins are subjected to an irreversible, cotranslational amino acid acetylation at their N-terminus. N-acetylated proteins are catabolized in the cytosol by the ATP-ubiquitin-dependent proteasomal pathway. Several types of aminoacylases can be distinguished on the basis of substrate specificity. Aminoacylase I (ACY1 | HMDB | |
| EC 3.5.1.14), the most abundant type, is a soluble homodimeric zinc binding enzyme that catalyzes the formation of free aliphatic amino acids from N-acetylated precursors. It is encoded by the aminoacylase 1 gene (ACY1) on chromosome 3p21 that comprises 15 exons (OMIM 609924). Preferred substrates of ACY1 are aliphatic amino acids with a short-chain acyl moiety, especially N-acetyl-methionine. However, ACY1 can also catalyze the reverse reaction, the synthesis of acetylated amino acids. Functional aminoacylase I is crucial in the last step in this degradation as it catalyzes the hydrolysis of N-acetylated amino acids into acetate and the free amino acid. Although N-acetylation occurs in many metabolic pathways and N-acetylated metabolites are known to accumulate in several inborn errors, there are only a few reports on N-acetylated amino acids detected in urine. Identification of N-acetylated amino acids by routine GC-MS may be problematic for several reasons. The major problem is linked to the identification strategy itself. Identification of an unknown compound in mass spectrometry is usually based on comparison of its spectrum |