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 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C26H45NO8S2 Net Charge 0 Average Mass 563.76944 Monoisotopic Mass 563.25866 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 3-sulfate HMDB Taurolithocholate sulfate KEGG COMPOUND Taurolithocholic acid 3-sulfate KEGG COMPOUND TLC-S ChemIDplus Manual Xrefs Databases C03642 KEGG COMPOUND HMDB0002580 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 Types Sources 24177139 PubMed citation Europe PMC 8437507 PubMed citation Europe PMC 871063 PubMed citation Europe PMC 894140 PubMed citation Europe PMC Last Modified 22 September 2016