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CHEBI:137661 - allocholate

ChEBI IDCHEBI:137661
ChEBI Nameallocholate
Stars
DefinitionA bile acid anion that is the conjugate base of allocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified1 September 2017
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-PGHAKIONSA-M
ChEBI Ontology
Outgoing Relation(s)
allocholate (CHEBI:137661) is a bile acid anion (CHEBI:36235)
allocholate (CHEBI:137661) is conjugate base of allocholic acid (CHEBI:81308)
Incoming Relation(s)
tauroallocholate(1−) (CHEBI:191406) has functional parent allocholate (CHEBI:137661)
allocholic acid (CHEBI:81308) is conjugate acid of allocholate (CHEBI:137661)
IUPAC Name 
3α,7α,12α-trihydroxy-5α-cholan-24-oate
Synonyms  Source
5α-cholateChEBI
(3α,5α,7α,12α)-3,7,12-trihydroxycholan-24-oateIUPAC
UniProt Name  Source
allocholateUniProt
Manual XrefsDatabases
CPD-16581MetaCyc
Citations