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CHEBI:178541 - (20S)-1alpha,25-dihydroxy-20-methoxyvitamin D3 / (20S)-1alpha,25-dihydroxy-20-methoxycholecalciferol

Default Structure
ChEBI IDCHEBI:178541
ChEBI Name(20S)-1alpha,25-dihydroxy-20-methoxyvitamin D3 / (20S)-1alpha,25-dihydroxy-20-methoxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILES[H][C@]1([C@](C)(CCCC(C)(C)O)OC)CC[C@@]2([H])/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C28H46O4/c1-19-21(17-22(29)18-24(19)30)11-10-20-9-7-15-27(4)23(20)12-13-25(27)28(5,32-6)16-8-14-26(2,3)31/h10-11,22-25,29-31H,1,7-9,12-18H2,2-6H3/b20-10+,21-11-/t22-,23+,24+,25+,27+,28+/m1/s1
InChIKeyMGEJVJKMMUAOIK-JYUOZGIFSA-N
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)
(20S)-1alpha,25-dihydroxy-20-methoxyvitamin D3 / (20S)-1alpha,25-dihydroxy-20-methoxycholecalciferol (CHEBI:178541) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-6-hydroxy-2-methoxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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