CHEBI:187426 - 12alpha-Hydroxy-7-oxo-5alpha-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 12alpha-Hydroxy-7-oxo-5alpha-cholan-24-oic Acid
ChEBI ID CHEBI:187426
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(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKey JRNKMLBWEKPKCU-GBRGSWSWSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3=O)(CCCC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] 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 12alpha-Hydroxy-7-oxo-5alpha-cholan-24-oic Acid (CHEBI:187426) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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 Xrefs Databases
4447029 ChemSpider
LMST04010171 LIPID MAPS
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