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CHEBI:87735 - 3β,7α,12α-trihydroxy-5β-cholan-24-oate

Default Structure
ChEBI IDCHEBI:87735
ChEBI Name3β,7α,12α-trihydroxy-5β-cholan-24-oate
Stars
ASCII Name3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate
DefinitionA bile acid anion that is the conjugate base of 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3β-hydroxy epimer of cholate. It is the major microspecies at pH 7.3.
Last Modified5 October 2015
Submitternhn
DownloadsMolfile
FormulaC24H39O5
Net Charge-1
Average Mass407.571
Monoisotopic Mass407.28030
SMILES[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](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/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyBHQCQFFYRZLCQQ-UXWVVXDJSA-M
ChEBI Ontology
Outgoing Relation(s)
3β,7α,12α-trihydroxy-5β-cholan-24-oate (CHEBI:87735) is a bile acid anion (CHEBI:36235)
3β,7α,12α-trihydroxy-5β-cholan-24-oate (CHEBI:87735) is conjugate base of 3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105)
Incoming Relation(s)
3β,7α,12α-trihydroxy-5β-cholan-24-oic acid (CHEBI:88105) is conjugate acid of 3β,7α,12α-trihydroxy-5β-cholan-24-oate (CHEBI:87735)
IUPAC Name 
3β,7α,12α-trihydroxy-5β-cholan-24-oate
Synonym  Source
(3β,5β,7α,12α)-3,7,12-trihydroxycholan-24-oateIUPAC
UniProt Name  Source
isocholateUniProt
Citations