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CHEBI:166731 - Glycodehydrocholic acid

ChEBI IDCHEBI:166731
ChEBI NameGlycodehydrocholic acid
Stars
Last Modified29 July 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H37NO6
Net Charge0
Average Mass459.583
Monoisotopic Mass459.26209
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)O)[C@]1([H])C(=O)C2
InChIInChI=1S/C26H37NO6/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/h14-15,17-19,24H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,17-,18+,19+,24+,25+,26-/m1/s1
InChIKeyZDPYMJNWJWJTAF-HHELISEZSA-N
ChEBI Ontology
Outgoing Relation(s)
Glycodehydrocholic acid (CHEBI:166731) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
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21436076ChemSpider