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CHEBI:36259 - taurolithocholic acid

ChEBI IDCHEBI:36259
ChEBI Nametaurolithocholic acid
Stars
DefinitionThe bile acid taurine conjugate of lithocholic acid.
Secondary ChEBI IDsCHEBI:9411, CHEBI:26859
Last Modified23 October 2015
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC26H45NO5S
Net Charge0
Average Mass483.715
Monoisotopic Mass483.30184
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)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKeyQBYUNVOYXHFVKC-GBURMNQMSA-N
Wikipedia
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
taurolithocholic acid (CHEBI:36259) has functional parent lithocholic acid (CHEBI:16325)
taurolithocholic acid (CHEBI:36259) has role human metabolite (CHEBI:77746)
taurolithocholic acid (CHEBI:36259) is a bile acid taurine conjugate (CHEBI:23219)
taurolithocholic acid (CHEBI:36259) is a monocarboxylic acid amide (CHEBI:29347)
taurolithocholic acid (CHEBI:36259) is conjugate acid of taurolithocholate (CHEBI:17179)
Incoming Relation(s)
Sodium taurolithocholate (CHEBI:229584) has functional parent taurolithocholic acid (CHEBI:36259)
taurolithocholic acid sulfate (CHEBI:17864) has functional parent taurolithocholic acid (CHEBI:36259)
taurolithocholate (CHEBI:17179) is conjugate base of taurolithocholic acid (CHEBI:36259)
IUPAC Name 
2-[(3α-hydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms  Source
TaurolithocholateKEGG COMPOUND
Taurolithocholic acidKEGG COMPOUND
lithocholyltaurineChemIDplus
Manual XrefsDatabases
C02592KEGG COMPOUND
LMST05040003LIPID MAPS
HMDB0000722HMDB
Taurolithocholic_acidWikipedia
Registry NumbersSources
Beilstein:3181237Beilstein
Reaxys:3181237Reaxys
CAS:516-90-5KEGG COMPOUND
CAS:516-90-5ChemIDplus
Citations