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CHEBI:17179 - taurolithocholate

Default Structure
ChEBI IDCHEBI:17179
ChEBI Nametaurolithocholate
Stars
Secondary ChEBI IDsCHEBI:15199, CHEBI:26857
Last Modified18 August 2016
DownloadsMolfile
FormulaC26H44NO5S
Net Charge-1
Average Mass482.707
Monoisotopic Mass482.29457
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)NCCS(=O)(=O)[O-])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKeyQBYUNVOYXHFVKC-GBURMNQMSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
taurolithocholate (CHEBI:17179) has role human metabolite (CHEBI:77746)
taurolithocholate (CHEBI:17179) is a cholanic acid conjugate anion (CHEBI:131879)
taurolithocholate (CHEBI:17179) is conjugate base of taurolithocholic acid (CHEBI:36259)
Incoming Relation(s)
taurolithocholic acid (CHEBI:36259) is conjugate acid of taurolithocholate (CHEBI:17179)
IUPAC Name 
2-[(3α-hydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
UniProt Name  Source
taurolithocholateUniProt
Manual XrefsDatabases
C02592KEGG COMPOUND