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CHEBI:195266 - Sodium taurochenodeoxycholate

ChEBI IDCHEBI:195266
ChEBI NameSodium taurochenodeoxycholate
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FormulaC26H44NO6S.Na
Net Charge0
Average Mass521.696
Monoisotopic Mass521.27870
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[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+]
InChIInChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
InChIKeyIYPNVUSIMGAJFC-HLEJRKHJSA-M
ChEBI Ontology
Outgoing Relation(s)
Sodium taurochenodeoxycholate (CHEBI:195266) is a cholanoid (CHEBI:36078)
IUPAC Name 
sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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
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