EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:229584 - Sodium taurolithocholate

ChEBI IDCHEBI:229584
ChEBI NameSodium taurolithocholate
Stars
Submittermwilliams
DownloadsMolfile
FormulaC26H44NO5S.Na
Net Charge0
Average Mass505.697
Monoisotopic Mass505.28379
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@@]1(C)CC[C@@H](O)C2.[Na+]
InChIInChI=1S/C26H45NO5S.Na/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);/q;+1/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1
InChIKeyYAERYJYXPRIDTO-HRHHVWJRSA-M
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Sodium taurolithocholate (CHEBI:229584) has functional parent taurolithocholic acid (CHEBI:36259)
Sodium taurolithocholate (CHEBI:229584) is a bile acid (CHEBI:3098)