EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87728 - isolithocholate

ChEBI IDCHEBI:87728
ChEBI Nameisolithocholate
Stars
DefinitionA bile acid anion that is the conjugate base of isolithocholic acid, obtained by deprotonation of the carboxy group. The 3β-hydroxy epimer of lithocholate. It is the major microspecies at pH 7.3.
Last Modified2 October 2015
Submitternhn
DownloadsMolfile
FormulaC24H39O3
Net Charge-1
Average Mass375.573
Monoisotopic Mass375.29047
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[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/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeySMEROWZSTRWXGI-WFVDQZAMSA-M
ChEBI Ontology
Outgoing Relation(s)
isolithocholate (CHEBI:87728) is a bile acid anion (CHEBI:36235)
isolithocholate (CHEBI:87728) is a cholanic acid anion (CHEBI:131878)
isolithocholate (CHEBI:87728) is conjugate base of isolithocholic acid (CHEBI:81253)
Incoming Relation(s)
isolithocholic acid (CHEBI:81253) is conjugate acid of isolithocholate (CHEBI:87728)
IUPAC Name 
3β-hydroxy-5β-cholan-24-oate
Synonyms  Source
3β-lithocholateChEBI
(3β,5β)-3-hydroxycholan-24-oateIUPAC
UniProt Name  Source
isolithocholateUniProt
Citations