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taurolithocholic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_36259

The bile acid taurine conjugate of lithocholic acid.

Term info

Label

taurolithocholic acid

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

3_STAR

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

charge

0

formula

C26H45NO5S

has alternative id

CHEBI:26859, CHEBI:9411

has obo namespace

chebi_ontology

has related synonym

Taurolithocholate, lithocholyltaurine

id

CHEBI:36259

inchi

InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

inchikey

QBYUNVOYXHFVKC-GBURMNQMSA-N

mass

483.70400

monoisotopicmass

483.30184

smiles

C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C