CHEBI:138401 - 3α,7β-dihydroxy-12-oxo-5β-cholanic acid

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 3α,7β-dihydroxy-12-oxo-5β-cholanic acid ChEBI ID CHEBI:138401 ChEBI ASCII Name 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid Definition An oxo-5β-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. 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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1 InChIKey MIHNUBCEFJLAGN-RAEYQWLJSA-N SMILES C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C ChEBI Ontology Outgoing 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) has functional parent ursodeoxycholic acid (CHEBI:9907) 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is a 12-oxo steroid (CHEBI:48070) 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is a 3α-hydroxy steroid (CHEBI:36835) 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is a 7β-hydroxy steroid (CHEBI:35349) 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is a oxo-5β-cholanic acid (CHEBI:25753) 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is conjugate acid of 3α,7β-dihydroxy-12-oxo-5β-cholanate (CHEBI:137886) Incoming 3α,7β-dihydroxy-12-oxo-5β-cholanate (CHEBI:137886) is conjugate base of 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) Synonyms Sources 12-keto-UDCA ChEBI 12-ketoursodeoxycholic acid ChEBI 12-oxo-UDCA ChEBI 12-oxoursodeoxycholic acid ChEBI Registry Numbers Types Sources 5307739 Reaxys Registry Number Reaxys 81873-91-8 CAS Registry Number ChemIDplus Citations Types Sources 22806613 PubMed citation Europe PMC 22899496 PubMed citation Europe PMC 25641915 PubMed citation Europe PMC Last Modified 07 September 2017