CHEBI:88108 - 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid ChEBI ID CHEBI:88108 ChEBI ASCII Name 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid Definition A 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C24H38O5 Net Charge 0 Average Mass 406.556 Monoisotopic Mass 406.27192 InChI InChI=1S/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 InChIKey OEKUSRBIIZNLHZ-DJDNIQJZSA-N SMILES C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C Metabolite of Species Details Homo sapiens (NCBI:txid9606) See: PubMed Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Biological Role(s): human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). View more via ChEBI Ontology ChEBI Ontology Outgoing 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) has role human metabolite (CHEBI:77746) 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a 12α-hydroxy steroid (CHEBI:36846) 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a 3-oxo-5β-steroid (CHEBI:1624) 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a 7α-hydroxy steroid (CHEBI:36843) 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a bile acid (CHEBI:3098) 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is a dihydroxy-5β-cholanic acid (CHEBI:23775) 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is conjugate acid of 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87736) Incoming 3-oxocholoyl-CoA (CHEBI:137534) has functional parent 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87736) is conjugate base of 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) IUPAC Name 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid Synonyms Sources (5β,7α,12α)-7,12-dihydroxy-3-oxocholan-24-oic acid IUPAC 3-dehydrocholic acid ChEBI 3-ketocholic acid ChEBI 3-oxocholic acid ChEBI 7,12-Dihydroxy-3-oxocholanic acid ChemIDplus 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid ChemIDplus Manual Xrefs Databases HMDB0000502 HMDB LMST04010190 LIPID MAPS View more database links Registry Numbers Types Sources 2304-89-4 CAS Registry Number ChemIDplus 3223129 Reaxys Registry Number Reaxys Citations Types Sources 18583509 PubMed citation Europe PMC 1888771 PubMed citation Europe PMC 26192599 PubMed citation Europe PMC Last Modified 26 June 2017