CHEBI:137886 - 3α,7β-dihydroxy-12-oxo-5β-cholanate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,7β-dihydroxy-12-oxo-5β-cholanate
ChEBI ID CHEBI:137886
ChEBI ASCII Name 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate
Definition A cholanic acid anion that is the conjugate base of 3α,7β-dihydroxy-12-oxo-5β-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Nevila Nouspikel
Supplier Information
Download Molfile XML SDF
Formula C24H37O5
Net Charge -1
Average Mass 405.548
Monoisotopic Mass 405.26465
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)/p-1/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
InChIKey MIHNUBCEFJLAGN-RAEYQWLJSA-M
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-cholanate (CHEBI:137886) is a cholanic acid anion (CHEBI:131878)
3α,7β-dihydroxy-12-oxo-5β-cholanate (CHEBI:137886) is conjugate base of 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401)
Incoming 3α,7β-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:138401) is conjugate acid of 3α,7β-dihydroxy-12-oxo-5β-cholanate (CHEBI:137886)
IUPAC Name
3α,7β-dihydroxy-12-oxo-5β-cholan-24-oate
Synonyms Sources
(3α,5β,7β)-3,7-dihydroxy-12-oxocholan-24-oate IUPAC
12-ketoursodeoxycholate ChEBI
12-oxoursodeoxycholate ChEBI
3α,7β-dihydroxy-12-oxo-5β-cholan-24-oate UniProt
Last Modified
07 September 2017