Search summary:
Session ID: 6dd13824d50375a65ca20c39e89c34cb
Search Type: metabolite
Started at: 2010-04-28 10:44:56
Finished at: 2010-04-28 10:46:28
| Field | Result | Source |
|---|---|---|
| Name | ||
| 3alpha,7alpha,26-Trihydroxy-5beta-cholestane | External | |
| HMDB ID | ||
| HMDB00876 | HMDB | |
| Bigg ID | ||
| 45823 | BIGG | |
| Description | ||
| Cholecalciferol (vitamin D3) is a steroid hormone that has long been known for its important role in regulating body levels of calcium and phosphorus, in mineralization of bone, and for the assimilation of Vitamin A. The classical manifestations of vitamin D deficiency is rickets, which is seen in children and results in bony deformaties including bowed long bones. Deficiency in adults leads to the disease osteomalacia. Both rickets and osteomalacia reflect impaired mineralization of newly synthesized bone matrix, and usually result from a combination of inadequate exposure to sunlight and decreased dietary intake of vitamin D. Common causes of vitamin D deficiency include genetic defects in the vitamin D receptor, severe liver or kidney disease, and insufficient exposure to sunlight. Vitamin D plays an important role in maintaining calcium balance and in the regulation of parathyroid hormone (PTH). It promotes renal reabsorption of calcium, increases intestinal absorption of calcium and phosphorus, and increases calcium and phosphorus mobilization from bone to plasma. | DrugBank | |
| Cholecalciferol is a form of Vitamin D, also called vitamin D3 or calciol. | Wikipedia | |
| It is structurally similar to steroids such as testosterone, cholesterol, and cortisol (though vitamin D3 itself is a secosteroid). | Wikipedia | |
| There is a minority view, often associated with Trevor Marshall, which asserts that low levels of calcifediol (25-hydroxyvitamin D3) are often due to overconversion into calcitriol (1,25-dihydroxyvitamin D3, the active form of D3) because of chronic infection rather than calcifediol deficiency. | Wikipedia | |
| Vitamin D3 is a steroid hormone that has long been known for its important role in regulating body levels of calcium and phosphorus, in mineralization of bone, and for the assimilation of Vitamin A. It is structurally similar to steroids such as testosterone, cholesterol, and cortisol (though vitamin D3 itself is a secosteroid). | HMDB | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Steroids and Steroid Derivatives | HMDB | |
| Sterols | NuGO | |
| Chemical Species | ||
| alkene | Checkmol | |
| secondary alcohol | Checkmol | |
| Synonym | ||
| (+)-Vitamin D3 | HMDB | |
| (3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol | NIST | |
| (3beta,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol | HMDB | |
| (5E,7E)-9,10-Secocholesta-5,7,10-trien-3-ol | HMDB | |
| 3-beta,Z,7E-9,10-Secocholestr-5,7,10(19)-trien-3-ol | HMDB | |
| 5beta-cholestane-3alpha,7alpha,26-triol | BIGG | |
| 7-Dehydrocholesterol | NIST | |
| 7-Dehydrocholesterol, Activated | NIST | |
| 7-Dehydrocholestrol, activated | NIST | |
| 9,10-Secocholesta-5,7,10(19)-trien-3-β-ol | NIST | |
| 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol | HMDB | |
| 9,10-Secocholesta-5,7,10(19)-trien-3-ol | HMDB | |
| 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3β,5Z,7E)- | NIST | |
| 9,10-Secocholestr-5,7,10(19)-trien-3-ol,3-β,5Z,7E- | NCI | |
| 9,10-secocholesta-5,7,10-trien-3-ol | HMDB | |
| 9,10-secocholesta-5,7,10-trien-3-ol (ACD/Name 4.0) | NCI | |
| Arachitol | HMDB | |
| CC | HMDB | |
| Calciol | HMDB | |
| Cholecalciferol | HMDB | |
| Cholecalciferol D3 | HMDB | |
| Cholecalciferol, D3 | NIST | |
| Colecalciferol | HMDB | |
| D3-Vigantol | HMDB | |
| Delsterol | HMDB | |
| Deparal | HMDB | |
| Devaron | HMDB | |
| Ebivit | HMDB | |
| Feracol | HMDB | |
| Granuvit D3 | HMDB | |
| Micro-dee | HMDB | |
| Oleovitamin D3 | HMDB | |
| Provitina | HMDB | |
| Quintox | HMDB | |
| Ricketon | HMDB | |
| Trivitan | HMDB | |
| VITAMIN D3 POWDER | Pubchem | |
| Vi-De3 | HMDB | |
| VidDe-3-hydrosol | HMDB | |
| Videkhol | HMDB | |
| Vigantol | HMDB | |
| Vigorsan | HMDB | |
| Vitamin D3 | NIST | |
| Vitinc Dan-Dee-3 | HMDB | |
| CAS | ||
| 67-97-0 | BIGG | |
| InChI Identifier | ||
InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,2 6)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11 ,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26?,27-/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 3-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol | HMDB | |
| Chemical Formula | ||
| C27H48O3 | BIGG | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 420.668220 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 420.360340 | BioSpider | |
| SMILES (Isomeric) | ||
O[C@@H]1CC(\C(=C)CC1)=C\C=C2/CCC[C@]3(C2CC[C@@H]3[C@H](C)CCCC(C)C )C |
ChemSpider | |
| SMILES (Canonical) | ||
CC(C)CCCC(C)C1CCC2C1(C)CCCC2=CC=C1CC(O)CCC1=C |
HMDB | |
| Kegg Compound | ||
| C05443 | HMDB | |
| Pubchem Compound ID | ||
| 2735 | HMDB | |
| Pubchem Substance ID | ||
| 29221891 | Pubchem | |
| 50400259 | Pubchem | |
| 7767974 | Pubchem | |
| 7805 | Kegg | |
| 85090404 | Pubchem | |
| 85090405 | Pubchem | |
| 85090406 | Pubchem | |
| OMIM ID | ||
| 270400 | HMDB | |
| ChEBI | ||
| 28940 | HMDB | |
| BioCyc | ||
| VITAMIN_D_%7B3%7D | HMDB | |
| Wikipedia | ||
| Vitamin D3 | HMDB | |
| Melting Point | ||
| 84.5 oC | HMDB | |
| Charge | ||
| 0 | BIGG | |
| State | ||
| Solid | HMDB | |
| MSDS Link | ||
| 1272473179.pdf | HMDB | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00038 mg/mL [Predicted by ALOGPS] | Alogps | |
| 1.31e-08 mg/mL at 25 oC [MEYLAN,WM et al. (1996)] | PhysProp | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 10.24 [MEYLAN,WM & HOWARD,PH (1995)] | PhysProp | |
| 7.98 [Predicted by ALOGPS] | HMDB | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1272473122.sdf | Pubchem | |
| Mol File | ||
| 1272473159.mol | Molconvert | |
| Pdb File | ||
| 1272473183.pdb | Molconvert | |
| Mass Spec File | ||
| 1272473185.gif | HMDB | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Enzymes | ||
O00268[ UniProt | Analyze ] |
HMDB | |
O15528[ UniProt | Analyze ] |
HMDB | |
P11473[ UniProt | Analyze ] |
HMDB | |
Q02318[ UniProt | Analyze ] |
HMDB | |
Q07973[ UniProt | Analyze ] |
HMDB | |
Q14686[ UniProt | Analyze ] |
HMDB | |
Q6VVX0[ UniProt | Analyze ] |
HMDB | |
Q9Y6Q9[ UniProt | Analyze ] |
HMDB | |
| Compartments | ||
| mitochondria | BIGG | |
| Reaction (query compound consumed) | ||
| 5-beta-cytochrome P450, family 27, subfamily A, polypeptide 1 | BIGG | |
| Reaction (query compound produced) | ||
| 5-beta-cytochrome P450, family 27, subfamily A, polypeptide 1 | 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 |
