EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:178593 - 1,25-Dihydroxy-23-oxo-vitamin D3

ChEBI IDCHEBI:178593
ChEBI Name1,25-Dihydroxy-23-oxo-vitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CC(=O)CC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,23-,24+,25+,27-/m1/s1
InChIKeyQBJVXMITWJPQNF-LQPBFCBKSA-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)
1,25-Dihydroxy-23-oxo-vitamin D3 (CHEBI:178593) is a vitamin D (CHEBI:27300)
IUPAC Name 
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-4-one
Manual XrefsDatabases
LMST03020668LIPID MAPS
20144118ChemSpider