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CHEBI:225093 - 12alpha-Hydroxy-3-ketocholanic acid

ChEBI IDCHEBI:225093
ChEBI Name12alpha-Hydroxy-3-ketocholanic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O4
Net Charge0
Average Mass390.564
Monoisotopic Mass390.27701
SMILESC[C@H](CCC(=O)O)C1CCC2C3CCC4CC(=O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,17?,18?,19?,20?,21+,23+,24-/m1/s1
InChIKeyWMUMZOAFCDOTRW-AWTZCYDRSA-N
Species of MetaboliteComponentSourceComments
Psychrobacterspecies (ncbitaxon:56811) - PubMed (19557363)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
12alpha-Hydroxy-3-ketocholanic acid (CHEBI:225093) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(10S,12S,13R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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78445549ChemSpider