CHEBI:173163 - 1alpha-Hydroxy-3-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 1alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:173163
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(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23-,24+/m1/s1
InChIKey CXKBELIUTOXJMR-ZVTQFMQASA-N
SMILES O[C@@H]1[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC[C@@]2(CC(=O)C1)[H])[H])[H])C
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in feces (BTO:0000440). 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 1alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid (CHEBI:173163) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(1S,5R,8S,9S,10S,13R,14S,17R)-1-hydroxy-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 Xrefs Databases
4447099 ChemSpider
LMST04010258 LIPID MAPS
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