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CHEBI:29744 - lithocholate

ChEBI IDCHEBI:29744
ChEBI Namelithocholate
Stars
DefinitionA bile acid anion that is the conjugate base of lithocholic acid.
Secondary ChEBI IDsCHEBI:11905, CHEBI:20237, CHEBI:25066
Last Modified20 April 2015
SubmitterKirill Degtyarenko
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-HVATVPOCSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
lithocholate (CHEBI:29744) has role human metabolite (CHEBI:77746)
lithocholate (CHEBI:29744) has role mouse metabolite (CHEBI:75771)
lithocholate (CHEBI:29744) is a bile acid anion (CHEBI:36235)
lithocholate (CHEBI:29744) is a cholanic acid anion (CHEBI:131878)
lithocholate (CHEBI:29744) is conjugate base of lithocholic acid (CHEBI:16325)
Incoming Relation(s)
lithocholate-3-O-β-D-glucoside(1−) (CHEBI:142611) has functional parent lithocholate (CHEBI:29744)
lithocholic acid (CHEBI:16325) is conjugate acid of lithocholate (CHEBI:29744)
IUPAC Name 
3α-hydroxy-5β-cholan-24-oate
UniProt Name  Source
lithocholateUniProt
Registry NumbersSources
Reaxys:8241304Reaxys