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CHEBI:217167 - 7 alpha,12alpha-Dihydroxy-3-ketocholanic acid

ChEBI IDCHEBI:217167
ChEBI Name7 alpha,12alpha-Dihydroxy-3-ketocholanic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILESC[C@H](CCC(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)CC1C[C@H]3O
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,16?,17?,18?,19-,20+,22?,23+,24-/m1/s1
InChIKeyOEKUSRBIIZNLHZ-QHLUWSNTSA-N
Species of MetaboliteComponentSourceComments
Psychrobacterspecies (ncbitaxon:56811) - PubMed (19557363)
ChEBI Ontology
Outgoing Relation(s)
7 alpha,12alpha-Dihydroxy-3-ketocholanic acid (CHEBI:217167) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(7R,10S,12S,13R)-7,12-dihydroxy-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
Manual XrefsDatabases
78445562ChemSpider