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CHEBI:190362 - 20S-Hydroxycholest-1-en-3,16-dione

ChEBI IDCHEBI:190362
ChEBI Name20S-Hydroxycholest-1-en-3,16-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O3
Net Charge0
Average Mass414.630
Monoisotopic Mass414.31340
SMILES[H][C@@]12CC[C@@]3([H])[C@]4([H])CC(=O)[C@]([H])([C@@](C)(O)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2
InChIInChI=1S/C27H42O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h10,13,17-18,20-22,24,30H,6-9,11-12,14-16H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1
InChIKeyKIWJAFCOUILVDK-LVXDJYSUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) intestinal content (NCIT:C189653) MetaboLights (MTBLS4101) Strain: C57BL/6J  [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
20S-Hydroxycholest-1-en-3,16-dione (CHEBI:190362) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(5S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydro-4H-cyclopenta[a]phenanthrene-3,16-dione
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