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CHEBI:178601 - 1alpha,25-dihydroxy-18-oxovitamin D3 / 1alpha,25-dihydroxy-18-oxocholecalciferol

ChEBI IDCHEBI:178601
ChEBI Name1alpha,25-dihydroxy-18-oxovitamin D3 / 1alpha,25-dihydroxy-18-oxocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C=O)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C27H42O4/c1-18(7-5-13-26(3,4)31)23-11-12-24-20(8-6-14-27(23,24)17-28)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,17-18,22-25,29-31H,2,5-8,11-16H2,1,3-4H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27+/m1/s1
InChIKeyFGSHQAWIIFPTLS-ALXHSOSYSA-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-18-oxovitamin D3 / 1alpha,25-dihydroxy-18-oxocholecalciferol (CHEBI:178601) is a vitamin D (CHEBI:27300)
IUPAC Name 
(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-indene-3a-carbaldehyde
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