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CHEBI:172979 - 20S-Hydroxycholest-4-en-3,16-dione

ChEBI IDCHEBI:172979
ChEBI Name20S-Hydroxycholest-4-en-3,16-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O3
Net Charge0
Average Mass414.630
Monoisotopic Mass414.31340
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC(=O)[C@]1([H])[C@@](C)(O)CCCC(C)C
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/h15,17,20-22,24,30H,6-14,16H2,1-5H3/t20-,21+,22+,24+,25+,26+,27+/m1/s1
InChIKeyNQUDYEUBQSNKOA-YYSUUBOSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
20S-Hydroxycholest-4-en-3,16-dione (CHEBI:172979) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
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