CHEBI:173152 - 7alpha-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 7alpha-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:173152
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H36O5
Net Charge 0
Average Mass 404.547
Monoisotopic Mass 404.25627
InChI InChI=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/h13-14,16-19,22,26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,22+,23+,24-/m1/s1
InChIKey LOGQGKJLNOCUQM-RGMYPYHHSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C(=O)C[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[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 7alpha-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid (CHEBI:173152) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447047 ChemSpider
LMST04010194 LIPID MAPS
View more database links