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CHEBI:182320 - Glycocholic acid hydrate

ChEBI IDCHEBI:182320
ChEBI NameGlycocholic acid hydrate
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FormulaC26H43NO6
Net Charge0
Average Mass465.631
Monoisotopic Mass465.30904
SMILES[H][C@]12CC(O)C3[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H43NO6/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)/t14-,15+,16-,17-,18+,19+,20?,21+,24?,25+,26-/m1/s1
InChIKeyRFDAIACWWDREDC-CEUNQPTOSA-N
ChEBI Ontology
Outgoing Relation(s)
Glycocholic acid hydrate (CHEBI:182320) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,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]acetic acid
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