CHEBI:17864 - taurolithocholic acid sulfate

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ChEBI Name taurolithocholic acid sulfate
ChEBI ID CHEBI:17864
Definition The steroid sulfate of taurolithocholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1716, CHEBI:15200, CHEBI:26858, CHEBI:9412
Supplier Information
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Formula C26H45NO8S2
Net Charge 0
Average Mass 563.76944
Monoisotopic Mass 563.259
InChI InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey HSNPMXROZIQAQD-GBURMNQMSA-N
SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing taurolithocholic acid sulfate (CHEBI:17864) has functional parent taurolithocholic acid (CHEBI:36259)
taurolithocholic acid sulfate (CHEBI:17864) has role human metabolite (CHEBI:77746)
taurolithocholic acid sulfate (CHEBI:17864) is a steroid sulfate (CHEBI:16158)
taurolithocholic acid sulfate (CHEBI:17864) is conjugate acid of taurolithocholic acid sulfate(2−) (CHEBI:58301)
Incoming taurolithocholic acid sulfate(2−) (CHEBI:58301) is conjugate base of taurolithocholic acid sulfate (CHEBI:17864)
IUPAC Name
2-[(24-oxo-3α-sulfooxy-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms Sources
(3α-sulfato-5β-cholan-24-oyl)-2'-aminoethanesulfonate ChemIDplus
3alpha-Sulfatolithocholyltaurine KEGG COMPOUND
Slct-3-sulfate ChemIDplus
Taurolithocholate sulfate KEGG COMPOUND
Taurolithocholic acid 3-sulfate KEGG COMPOUND
TLC-S ChemIDplus
Database Links Databases
C03642 KEGG COMPOUND
HMDB02580 HMDB
LMST05020003 LIPID MAPS
View more database links
Registry Numbers Types Sources
15324-65-9 CAS Registry Number KEGG COMPOUND
15324-65-9 CAS Registry Number ChemIDplus
9174999 Beilstein Registry Number Beilstein
9174999 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
24177139 PubMed citation CiteXplore
8437507 PubMed citation CiteXplore
871063 PubMed citation CiteXplore
894140 PubMed citation CiteXplore
Last Modified
23 October 2015