Taurocholic acid sodium salt hydrate (CHEBI:181226)

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CHEBI:181226 - Taurocholic acid sodium salt hydrate

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ChEBI ID	CHEBI:181226
ChEBI Name	Taurocholic acid sodium salt hydrate
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Submitter	MetaboLights
Downloads	Molfile

Formula	C26H44NO7S.H2O.Na
Net Charge	0
Average Mass	555.710
Monoisotopic Mass	555.28418
SMILES	O.[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+]
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

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
17346016	ChemSpider

Registry Numbers	Sources
CAS:312693-83-7	ChemIDplus