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CHEBI:172987 - 22-oxo-cholest-5-en-3beta-ol

ChEBI IDCHEBI:172987
ChEBI Name22-oxo-cholest-5-en-3beta-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O2
Net Charge0
Average Mass400.647
Monoisotopic Mass400.33413
SMILES[H][C@]1([C@H](C)C(=O)CCC(C)C)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20-,21?,22+,23?,24?,26-,27+/m0/s1
InChIKeyZJIBAMHOAQWYSE-DXSXNZIASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
22-oxo-cholest-5-en-3beta-ol (CHEBI:172987) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S)-2-[(3S,10R,13S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
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