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CHEBI:166729 - Glycochenodeoxycholic acid 3-glucuronide

ChEBI IDCHEBI:166729
ChEBI NameGlycochenodeoxycholic acid 3-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H51NO11
Net Charge0
Average Mass625.756
Monoisotopic Mass625.34621
SMILES[H][C@@]12C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
InChIKeyABFZMYIIUREPLL-ASWJIRIHSA-N
ChEBI Ontology
Outgoing Relation(s)
Glycochenodeoxycholic acid 3-glucuronide (CHEBI:166729) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(carboxymethylamino)-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
24850134ChemSpider
LMST05010048LIPID MAPS