CHEBI:181226 - Taurocholic acid sodium salt hydrate

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ChEBI Name Taurocholic acid sodium salt hydrate
ChEBI ID CHEBI:181226
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H44NO7S.H2O.Na
Net Charge 0
Average Mass 555.700
Monoisotopic Mass 555.28418
InChI InChI=1S/C26H45NO7S.Na.H2O/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);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1
InChIKey RDAJAQDLEFHVNR-NEMAEHQESA-M
SMILES S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O
ChEBI Ontology
Outgoing Taurocholic acid sodium salt hydrate (CHEBI:181226) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonate;hydrate
Manual Xref Database
17346016 ChemSpider
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Registry Number Type Source
312693-83-7 CAS Registry Number ChemIDplus