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taurolithocholic acid sulfate

Go to external page http://purl.obolibrary.org/obo/CHEBI_17864

The steroid sulfate of taurolithocholic acid.

Term info

Label

taurolithocholic acid sulfate

Synonyms
  • 2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid [ IUPAC ]

charge

0

formula

C26H45NO8S2

has alternative id

CHEBI:1716, CHEBI:15200, CHEBI:26858, CHEBI:9412

has obo namespace

chebi_ontology

has related synonym

3alpha-Sulfatolithocholyltaurine, Slct-3-sulfate, TLC-S, Taurolithocholate sulfate, (3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate, Taurolithocholic acid 3-sulfate, Taurolithocholate 3-sulfate

id

CHEBI:17864

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

mass

563.76944

monoisotopicmass

563.25866

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