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CHEBI:84110 - 4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid glucuronide

ChEBI IDCHEBI:84110
ChEBI Name4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid glucuronide
Stars
ASCII Name4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid glucuronide
DefinitionA glucosiduronic acid derivative of 4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid.
Last Modified24 June 2015
Submitternamrata
DownloadsMolfile
FormulaC20H28O11
Net Charge0
Average Mass444.433
Monoisotopic Mass444.16316
SMILESCC12CCC(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(CCC(=O)O)C1CCC2=O
InChIInChI=1S/C20H28O11/c1-20-7-6-9(8(2-5-12(22)23)10(20)3-4-11(20)21)18(29)31-19-15(26)13(24)14(25)16(30-19)17(27)28/h8-10,13-16,19,24-26H,2-7H2,1H3,(H,22,23)(H,27,28)/t8?,9?,10?,13-,14-,15+,16-,19-,20?/m0/s1
InChIKeyQXVXSJDOIARCTB-YIBDUNCZSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid glucuronide (CHEBI:84110) is a dicarboxylic acid (CHEBI:35692)
4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid glucuronide (CHEBI:84110) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
1-O-[4-(2-carboxyethyl)-7a-methyl-1-oxooctahydro-1H-indene-5-carbonyl]-β-D-glucopyranuronic acid