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

ChEBI IDCHEBI:137886
ChEBI Name3α,7β-dihydroxy-12-oxo-5β-cholanate
Stars
ASCII Name3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate
DefinitionA cholanic acid anion that is the conjugate base of 3alpha ,7beta -dihydroxy-12-oxo-5beta -cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified7 September 2017
Submitternhn
DownloadsMolfile
FormulaC24H37O5
Net Charge-1
Average Mass405.555
Monoisotopic Mass405.26465
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])[C@@H](O)C2
InChIInChI=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
InChIKeyMIHNUBCEFJLAGN-RAEYQWLJSA-M
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
(3α,5β,7β)-3,7-dihydroxy-12-oxocholan-24-oateIUPAC
12-ketoursodeoxycholateChEBI
12-oxoursodeoxycholateChEBI
UniProt Name  Source
3alpha ,7beta -dihydroxy-12-oxo-5beta -cholan-24-oateUniProt