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CHEBI:211960 - 3alpha,12alpha-Dihydroxy-7-ketocholanic acid

ChEBI IDCHEBI:211960
ChEBI Name3alpha,12alpha-Dihydroxy-7-ketocholanic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILESC[C@H](CCC(=O)O)C1CCC2C3C(=O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
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/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,15-,16?,17?,18?,20+,22?,23+,24-/m1/s1
InChIKeyRHCPKKNRWFXMAT-FNFAKNBZSA-N
Species of MetaboliteComponentSourceComments
Psychrobacterspecies (ncbitaxon:56811) - PubMed (19557363)
ChEBI Ontology
Outgoing Relation(s)
3alpha,12alpha-Dihydroxy-7-ketocholanic acid (CHEBI:211960) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
30650420ChemSpider