CHEBI:173187 - 3beta-Hydroxy-6-oxo-5beta-cholan-24-oic Acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3beta-Hydroxy-6-oxo-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:173187
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H38O4
Net Charge 0
Average Mass 390.564
Monoisotopic Mass 390.27701
InChI InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,23-,24-/m1/s1
InChIKey JWZBXKZZDYMDCJ-WSMXITNFSA-N
SMILES O=C1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@H](O)C2)C)[H]
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in feces (BTO:0000440). of strain [] See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3beta-Hydroxy-6-oxo-5beta-cholan-24-oic Acid (CHEBI:173187) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447010 ChemSpider
LMST04010147 LIPID MAPS
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