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CHEBI:36276 - sodium taurocholate

ChEBI IDCHEBI:36276
ChEBI Namesodium taurocholate
Stars
Last Modified2 December 2009
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC26H44NO7S.Na
Net Charge0
Average Mass537.695
Monoisotopic Mass537.27362
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@]1([H])[C@H](O)C2.[Na+]
InChIInChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
InChIKeyJAJWGJBVLPIOOH-IZYKLYLVSA-M
ChEBI Ontology
Outgoing Relation(s)
sodium taurocholate (CHEBI:36276) has part taurocholate (CHEBI:36257)
sodium taurocholate (CHEBI:36276) is a bile salt (CHEBI:22868)
IUPAC Name 
sodium 2-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
Synonyms  Source
sodium taurocholateChemIDplus
monosodium N-choloyltaurinateChemIDplus
taurocholate sodiumChemIDplus
taurocholate sodium saltChemIDplus
taurocholic acid sodium saltChemIDplus
Registry NumbersSources
Beilstein:3901620Beilstein
CAS:145-42-6ChemIDplus