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CHEBI:178552 - 1alpha,25-dihydroxy-11alpha-(hydroxymethyl)vitamin D3 / 1alpha,25-dihydroxy-11alpha-(hydroxymethyl)cholecalciferol

ChEBI IDCHEBI:178552
ChEBI Name1alpha,25-dihydroxy-11alpha-(hydroxymethyl)vitamin D3 / 1alpha,25-dihydroxy-11alpha-(hydroxymethyl)cholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)C[C@@H](CO)C/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C28H46O4/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,29-32H,2,6-7,10-17H2,1,3-5H3/b21-8-,22-9+/t18-,20+,23-,24-,25+,26+,28-/m1/s1
InChIKeyZLDIWQSVXSZWOQ-UUKKMLSSSA-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)
1alpha,25-dihydroxy-11alpha-(hydroxymethyl)vitamin D3 / 1alpha,25-dihydroxy-11alpha-(hydroxymethyl)cholecalciferol (CHEBI:178552) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-(hydroxymethyl)-1-[(2R)-6-hydroxy-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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