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CHEBI:186958 - 12alpha-Hydroxycholest-4-en-3-one

Default Structure
ChEBI IDCHEBI:186958
ChEBI Name12alpha-Hydroxycholest-4-en-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O2
Net Charge0
Average Mass400.647
Monoisotopic Mass400.33413
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKeyVTZDBZNFJBPONO-OAKHZPDASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
12alpha-Hydroxycholest-4-en-3-one (CHEBI:186958) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
4447366ChemSpider
LMST04030124LIPID MAPS