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CHEBI:169622 - 6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169622
ChEBI Name6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H40O13
Net Charge0
Average Mass680.703
Monoisotopic Mass680.24689
SMILESCC(C)=CCC/C(C)=C/Cc1c(-c2ccc(O)cc2O)oc2cc3c(c(OC4OC(C(=O)O)C(O)C(O)C4O)c2c1=O)C=CC(C)(CO)O3
InChIInChI=1S/C36H40O13/c1-17(2)6-5-7-18(3)8-10-22-27(40)26-25(46-31(22)20-11-9-19(38)14-23(20)39)15-24-21(12-13-36(4,16-37)49-24)32(26)47-35-30(43)28(41)29(42)33(48-35)34(44)45/h6,8-9,11-15,28-30,33,35,37-39,41-43H,5,7,10,16H2,1-4H3,(H,44,45)/b18-8+
InChIKeyBQEPBVVMPBBPEH-QGMBQPNBSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169622) is a flavonoids (CHEBI:72544)
6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169622) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
6-[8-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hydroxymethyl)-2-methyl-6-oxopyrano[3,2-g]chromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid