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CHEBI:137662 - allodeoxycholate

ChEBI IDCHEBI:137662
ChEBI Nameallodeoxycholate
Stars
DefinitionA bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified1 September 2017
Submitternhn
DownloadsMolfile
FormulaC24H39O4
Net Charge-1
Average Mass391.572
Monoisotopic Mass391.28538
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)[O-])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyKXGVEGMKQFWNSR-WFTUMUMQSA-M
ChEBI Ontology
Outgoing Relation(s)
allodeoxycholate (CHEBI:137662) is a bile acid anion (CHEBI:36235)
allodeoxycholate (CHEBI:137662) is conjugate base of allodeoxycholic acid (CHEBI:81276)
Incoming Relation(s)
allodeoxycholic acid (CHEBI:81276) is conjugate acid of allodeoxycholate (CHEBI:137662)
IUPAC Name 
3α,12α-dihydroxy-5α-cholan-24-oate
Synonyms  Source
5α-deoxycholateChEBI
(3α,5α,12α)-3,12-dihydroxycholan-24-oateIUPAC
UniProt Name  Source
allodeoxycholateUniProt
Citations