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CHEBI:17864 - taurolithocholic acid sulfate

ChEBI IDCHEBI:17864
ChEBI Nametaurolithocholic acid sulfate
Stars
DefinitionThe steroid sulfate of taurolithocholic acid.
Secondary ChEBI IDsCHEBI:1716, CHEBI:9412, CHEBI:15200, CHEBI:26858
Last Modified22 September 2016
DownloadsMolfile
FormulaC26H45NO8S2
Net Charge0
Average Mass563.779
Monoisotopic Mass563.25866
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](OS(=O)(=O)O)C2
InChIInChI=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
InChIKeyHSNPMXROZIQAQD-GBURMNQMSA-N
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 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 Relation(s)
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  Source
Taurolithocholate sulfateKEGG COMPOUND
(3α-sulfato-5β-cholan-24-oyl)-2'-aminoethanesulfonateChemIDplus
Slct-3-sulfateChemIDplus
TLC-SChemIDplus
3alpha-SulfatolithocholyltaurineKEGG COMPOUND
Taurolithocholic acid 3-sulfateKEGG COMPOUND
Manual XrefsDatabases
C03642KEGG COMPOUND
LMST05020003LIPID MAPS
HMDB0002580HMDB
Registry NumbersSources
Beilstein:9174999Beilstein
Reaxys:9174999Reaxys
CAS:15324-65-9ChemIDplus
CAS:15324-65-9KEGG COMPOUND
Citations