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CHEBI:173165 - 3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:173165
ChEBI Name3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O5
Net Charge0
Average Mass404.547
Monoisotopic Mass404.25627
SMILES[H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)C(=O)C[C@]3([H])[C@@]1(C)CC[C@H](O)C2
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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyMAFJMPFLJJCSTB-WZEKGQGHSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid (CHEBI:173165) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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4447046ChemSpider
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