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CHEBI:168931 - (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomovitamin D3 / (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomocholecalciferol
| Formula | C32H50O4 |
| Net Charge | 0 |
| Average Mass | 498.748 |
| Monoisotopic Mass | 498.37091 |
| SMILES | [H][C@@]12CC[C@]([H])([C@H](C)[C@H](O)C#CCCCC(O)(CC)CC)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |
| InChI | InChI=1S/C32H50O4/c1-6-32(36,7-2)19-10-8-9-13-29(34)23(4)27-16-17-28-24(12-11-18-31(27,28)5)14-15-25-20-26(33)21-30(35)22(25)3/h14-15,23,26-30,33-36H,3,6-8,10-12,16-21H2,1-2,4-5H3/b24-14+,25-15-/t23-,26+,27+,28-,29+,30-,31+/m0/s1 |
| InChIKey | XGHJDXIBHSICDD-BYMDFYQNSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| Roles Classification |
|---|
| Biological Role: | fat-soluble vitamin (role) Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomovitamin D3 / (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomocholecalciferol (CHEBI:168931) is a vitamin D (CHEBI:27300) |
| IUPAC Name |
|---|
| (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-9-ethyl-3,9-dihydroxyundec-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol |
| Manual Xrefs | Databases |
|---|---|
| LMST03020519 | LIPID MAPS |
| 7826562 | ChemSpider |