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CHEBI:168726 - 6-{[2-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168726
ChEBI Name6-{[2-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H42O12
Net Charge0
Average Mass666.720
Monoisotopic Mass666.26763
SMILESCC(C)=CCc1c(OC2OC(C(=O)O)C(O)C(O)C2O)ccc2c(=O)c(C/C=C(/C)C(O)CC=C(C)C)c(-c3ccc(O)cc3O)oc12
InChIInChI=1S/C36H42O12/c1-17(2)6-10-22-27(46-36-31(43)29(41)30(42)34(48-36)35(44)45)15-13-24-28(40)23(11-8-19(5)25(38)14-7-18(3)4)32(47-33(22)24)21-12-9-20(37)16-26(21)39/h6-9,12-13,15-16,25,29-31,34,36-39,41-43H,10-11,14H2,1-5H3,(H,44,45)/b19-8-
InChIKeyQOXHHQUKMHNASA-UWVJOHFNSA-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-{[2-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168726) is a flavonoids (CHEBI:72544)
6-{[2-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168726) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[2-(2,4-dihydroxyphenyl)-3-[(2Z)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid