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CHEBI:87733 - 3β,12α-dihydroxy-5β-cholan-24-oate

ChEBI IDCHEBI:87733
ChEBI Name3β,12α-dihydroxy-5β-cholan-24-oate
Stars
ASCII Name3beta,12alpha-dihydroxy-5beta-cholan-24-oate
DefinitionA bile acid anion that is the conjugate base of 3β,12α-dihydroxy-5β-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3β-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3.
Last Modified5 October 2015
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-OFYXWCICSA-M
ChEBI Ontology
Outgoing Relation(s)
3β,12α-dihydroxy-5β-cholan-24-oate (CHEBI:87733) is a bile acid anion (CHEBI:36235)
3β,12α-dihydroxy-5β-cholan-24-oate (CHEBI:87733) is conjugate base of 3β,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098)
Incoming Relation(s)
3β,12α-dihydroxy-5β-cholan-24-oic acid (CHEBI:88098) is conjugate acid of 3β,12α-dihydroxy-5β-cholan-24-oate (CHEBI:87733)
IUPAC Name 
3β,12α-dihydroxy-5β-cholan-24-oate
UniProt Name  Source
isodeoxycholateUniProt
Citations