CHEBI:88104 - 12α-hydroxy-3-oxo-5β-cholan-24-oic acid

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ChEBI Name 12α-hydroxy-3-oxo-5β-cholan-24-oic acid ChEBI ID CHEBI:88104 ChEBI ASCII Name 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid Definition A 3-oxo-5β-steroid that is 7-deoxycholic 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 C24H38O4 Net Charge 0 Average Mass 390.557 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)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1 InChIKey WMUMZOAFCDOTRW-OVEHVULHSA-N SMILES C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[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 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) has role human metabolite (CHEBI:77746) 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is a 12α-hydroxy steroid (CHEBI:36846) 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is a 3-oxo-5β-steroid (CHEBI:1624) 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is a bile acid (CHEBI:3098) 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is a monohydroxy-5β-cholanic acid (CHEBI:36260) 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is conjugate acid of 12α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87734) Incoming 3-oxodeoxycholoyl-CoA (CHEBI:137537) has functional parent 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) 12α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87734) is conjugate base of 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) IUPAC Name 12α-hydroxy-3-oxo-5β-cholan-24-oic acid Synonyms Sources (5β,12α)-12-hydroxy-3-oxocholan-24-oic acid IUPAC 12α-hydroxy-3-keto-5β-cholan-24-oic acid ChEBI 12alpha-Hydroxy-3-oxo-5beta-cholanoic acid ChemIDplus 3-dehydrodeoxycholic acid ChEBI 3-oxodeoxycholic acid ChEBI Registry Numbers Types Sources 3165216 Reaxys Registry Number Reaxys 4185-01-7 CAS Registry Number ChemIDplus Citation Type Source 26192599 PubMed citation Europe PMC Last Modified 26 June 2017