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CHEBI:91163 - 5-(6-O-malonyl-β-D-glucosyloxy)-indole-3-carboxylic acid

ChEBI IDCHEBI:91163
ChEBI Name5-(6-O-malonyl-β-D-glucosyloxy)-indole-3-carboxylic acid
Stars
ASCII Name5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid
DefinitionAn indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-β-D-glucosyloxy group.
Last Modified6 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC18H19NO11
Net Charge0
Average Mass425.346
Monoisotopic Mass425.09581
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3ncc(C(=O)O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)/t11-,14-,15+,16-,18-/m1/s1
InChIKeyWXIACXAKMZPXKX-AJZPPWIDSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
root (BTO:0001188) PubMed (25457500)
root (BTO:0001188) MetaboLights (MTBLS160)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
5-(6-O-malonyl-β-D-glucosyloxy)-indole-3-carboxylic acid (CHEBI:91163) has functional parent indole-3-carboxylic acid (CHEBI:24809)
5-(6-O-malonyl-β-D-glucosyloxy)-indole-3-carboxylic acid (CHEBI:91163) has role plant metabolite (CHEBI:76924)
5-(6-O-malonyl-β-D-glucosyloxy)-indole-3-carboxylic acid (CHEBI:91163) is a dicarboxylic acid (CHEBI:35692)
5-(6-O-malonyl-β-D-glucosyloxy)-indole-3-carboxylic acid (CHEBI:91163) is a indolyl carbohydrate (CHEBI:24821)
5-(6-O-malonyl-β-D-glucosyloxy)-indole-3-carboxylic acid (CHEBI:91163) is a indolyl carboxylic acid (CHEBI:46867)
5-(6-O-malonyl-β-D-glucosyloxy)-indole-3-carboxylic acid (CHEBI:91163) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
5-{[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy}-1H-indole-3-carboxylic acid
Synonym  Source
6-(Malonyl-GlcO)-I3CO2HChEBI
Citations