Terminology Service for NFDI4Health
JSON

taurolithocholic acid sulfate(2-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_58301

A steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3.

Term info

Label

taurolithocholic acid sulfate(2-)

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

3_STAR

IUPAC NAME
2-[(24-oxo-3alpha-sulfonatooxy-5beta-cholan-24-yl)amino]ethanesulfonate [ IUPAC ]

charge

-2

formula

C26H43NO8S2

has obo namespace

chebi_ontology

has related synonym

taurolithocholate sulfate, taurolithocholic acid sulfate dianion

id

CHEBI:58301

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

mass

561.75200

monoisotopicmass

561.24411

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