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CHEBI:207806 - 12alpha-Hydroxy-3,7-diketocholanic acid

ChEBI IDCHEBI:207806
ChEBI Name12alpha-Hydroxy-3,7-diketocholanic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O5
Net Charge0
Average Mass404.547
Monoisotopic Mass404.25627
SMILESC[C@H](CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C24H36O5/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/h13-14,16-18,20,22,27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,16?,17?,18?,20+,22?,23+,24-/m1/s1
InChIKeyNCQLOJDAPOEYJA-GBUYSHLLSA-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-3,7-diketocholanic acid (CHEBI:207806) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(10S,12S,13R)-12-hydroxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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