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CHEBI:188179 - 3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one

Default Structure
ChEBI IDCHEBI:188179
ChEBI Name3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1(O)C2=CC(=O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26-,27+/m1/s1
InChIKeyZCLQYYLSPFQSHW-CFENXJPASA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one (CHEBI:188179) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
113385021ChemSpider
LMST01010258LIPID MAPS