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CHEBI:229585 - Sodium taurodeoxycholate hydrate

ChEBI IDCHEBI:229585
ChEBI NameSodium taurodeoxycholate hydrate
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FormulaC26H44NO6S.H2O.Na
Net Charge0
Average Mass539.711
Monoisotopic Mass539.28927
SMILESO.[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[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/C26H45NO6S.Na.H2O/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);;1H2/q;+1;/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;;/m1../s1
InChIKeyOLPIZAYYAVQETM-GGPRKOIFSA-M
ChEBI Ontology
Outgoing Relation(s)
Sodium taurodeoxycholate hydrate (CHEBI:229585) has functional parent taurodeoxycholic acid (CHEBI:9410)
Sodium taurodeoxycholate hydrate (CHEBI:229585) is a cholanoid (CHEBI:36078)