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CHEBI:87731 - 7α-hydroxy-3-oxo-5β-cholan-24-oate

ChEBI IDCHEBI:87731
ChEBI Name7α-hydroxy-3-oxo-5β-cholan-24-oate
Stars
ASCII Name7alpha-hydroxy-3-oxo-5beta-cholan-24-oate
DefinitionA bile acid anion that is the conjugate base of 7α-hydroxy-3-oxo-5β-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified19 January 2024
Submitternhn
DownloadsMolfile
FormulaC24H37O4
Net Charge-1
Average Mass389.556
Monoisotopic Mass389.26973
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyKNVADAPHVNKTEP-CIGXQKLNSA-M
ChEBI Ontology
Outgoing Relation(s)
7α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87731) is a bile acid anion (CHEBI:36235)
7α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87731) is conjugate base of 7α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88097)
Incoming Relation(s)
7α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88097) is conjugate acid of 7α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87731)
IUPAC Name 
7α-hydroxy-3-oxo-5β-cholan-24-oate
Synonyms  Source
3-oxochenodeoxycholateSUBMITTER
(5β,7α)-7-hydroxy-3-oxocholan-24-oateIUPAC
UniProt Name  Source
3-oxochenodeoxycholateUniProt
Citations