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CHEBI:58301 - taurolithocholic acid sulfate(2−)

ChEBI IDCHEBI:58301
ChEBI Nametaurolithocholic acid sulfate(2−)
Stars
ASCII Nametaurolithocholic acid sulfate(2-)
DefinitionA steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3.
Last Modified26 November 2020
DownloadsMolfile
FormulaC26H43NO8S2
Net Charge-2
Average Mass561.763
Monoisotopic Mass561.24411
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)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKeyHSNPMXROZIQAQD-GBURMNQMSA-L
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
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(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 Relation(s)
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
Synonym  Source
taurolithocholic acid sulfate dianionChEBI
UniProt Name  Source
taurolithocholate 3-sulfateUniProt
Registry NumbersSources
Reaxys:11068969Reaxys
Citations