CHEBI:229585 - Sodium taurodeoxycholate hydrate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Sodium taurodeoxycholate hydrate
ChEBI ID CHEBI:229585
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C26H44NO6S.H2O.Na
Net Charge 0
Average Mass 539.700
Monoisotopic Mass 539.28927
InChI InChI=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
InChIKey OLPIZAYYAVQETM-GGPRKOIFSA-M
SMILES S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O
ChEBI Ontology
Outgoing Sodium taurodeoxycholate hydrate (CHEBI:229585) has functional parent taurodeoxycholic acid (CHEBI:9410)
Sodium taurodeoxycholate hydrate (CHEBI:229585) is a cholanoid (CHEBI:36078)