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CHEBI:181014 - Glycocholic acid sodium salt hydrate

ChEBI IDCHEBI:181014
ChEBI NameGlycocholic acid sodium salt hydrate
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Last Modified29 July 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42NO6.H2O.Na
Net Charge0
Average Mass505.628
Monoisotopic Mass505.30155
SMILESO.[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)NCC(=O)[O-])[C@]1([H])[C@H](O)C2.[Na+]
InChIInChI=1S/C26H43NO6.Na.H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);;1H2/q;+1;/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;;/m1../s1
InChIKeyYWROUPFMHKARON-HJRQWJHVSA-M
ChEBI Ontology
Outgoing Relation(s)
Glycocholic acid sodium salt hydrate (CHEBI:181014) is a bile acid glycine conjugate (CHEBI:36255)
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]acetate;hydrate
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