CHEBI:58301 - taurolithocholic acid sulfate(2−)

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ChEBI Name taurolithocholic acid sulfate(2−)
ChEBI ID CHEBI:58301
ChEBI ASCII Name taurolithocholic acid sulfate(2-)
Definition A steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H43NO8S2
Net Charge -2
Average Mass 561.75200
Monoisotopic Mass 561.24411
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)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey HSNPMXROZIQAQD-GBURMNQMSA-L
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
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
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(2−) (CHEBI:58301) has role human metabolite (CHEBI:77746)
taurolithocholic acid sulfate(2−) (CHEBI:58301) is a steroid sulfate oxoanion (CHEBI:59696)
taurolithocholic acid sulfate(2−) (CHEBI:58301) is conjugate base of taurolithocholic acid sulfate (CHEBI:17864)
Incoming taurolithocholic acid sulfate (CHEBI:17864) is conjugate acid of taurolithocholic acid sulfate(2−) (CHEBI:58301)
IUPAC Name
2-[(24-oxo-3α-sulfonatooxy-5β-cholan-24-yl)amino]ethanesulfonate
Synonyms Sources
taurolithocholate sulfate UniProt
taurolithocholic acid sulfate dianion ChEBI
Registry Number Type Source
11068969 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
17108237 PubMed citation Europe PMC
Last Modified
30 May 2014