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CHEBI:193354 - 3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one

ChEBI IDCHEBI:193354
ChEBI Name3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O3
Net Charge0
Average Mass414.630
Monoisotopic Mass414.31340
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CC=C1C2=CC(=O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h12,15,17-19,21-22,28,30H,6-11,13-14,16H2,1-5H3/t18-,19+,21-,22+,25-,26-,27+/m1/s1
InChIKeyAOSNBLFAXVTNOJ-PJEZMQEMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
ChEBI Ontology
Outgoing Relation(s)
3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one (CHEBI:193354) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,5R,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
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9986409ChemSpider