CHEBI:36259 - taurolithocholic acid

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ChEBI Name taurolithocholic acid
ChEBI ID CHEBI:36259
Definition The bile acid taurine conjugate of lithocholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:9411, CHEBI:26859
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Formula C26H45NO5S
Net Charge 0
Average Mass 483.70400
Monoisotopic Mass 483.302
InChI InChI=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
InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
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ChEBI Ontology
Outgoing 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 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 Sources
lithocholyltaurine ChemIDplus
Taurolithocholate KEGG COMPOUND
Taurolithocholic acid KEGG COMPOUND
Database Links Databases
C02592 KEGG COMPOUND
HMDB0000722 HMDB
LMST05040003 LIPID MAPS
Taurolithocholic_acid Wikipedia
View more database links
Registry Numbers Types Sources
3181237 Beilstein Registry Number Beilstein
3181237 Reaxys Registry Number Reaxys
516-90-5 CAS Registry Number KEGG COMPOUND
516-90-5 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
16981261 PubMed citation Europe PMC
19415298 PubMed citation Europe PMC
Last Modified
23 October 2015