Terminology Service for NFDI4Health
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taurolithocholate

Go to external page http://purl.obolibrary.org/obo/CHEBI_17179

Term info

Label

taurolithocholate

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

3_STAR

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

charge

-1

formula

C26H44NO5S

has alternative id

CHEBI:15199, CHEBI:26857

has obo namespace

chebi_ontology

id

CHEBI:17179

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)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

inchikey

QBYUNVOYXHFVKC-GBURMNQMSA-M

mass

482.69730

monoisotopicmass

482.29457

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](O)C2