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CHEBI:169151 - 6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169151
ChEBI Name6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H36O12
Net Charge0
Average Mass600.617
Monoisotopic Mass600.22068
SMILESCC(C)=CCC/C(C)=C\CC1C(=O)c2c(OC3OC(C(=O)O)C(O)C(O)C3O)cc(O)cc2OC1c1ccc(O)cc1O
InChIInChI=1S/C31H36O12/c1-14(2)5-4-6-15(3)7-9-19-24(35)23-21(41-28(19)18-10-8-16(32)11-20(18)34)12-17(33)13-22(23)42-31-27(38)25(36)26(37)29(43-31)30(39)40/h5,7-8,10-13,19,25-29,31-34,36-38H,4,6,9H2,1-3H3,(H,39,40)/b15-7-
InChIKeyZSUCSNSONPGVMG-CHHVJCJISA-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-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169151) is a flavonoids (CHEBI:72544)
6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169151) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
6-[[2-(2,4-dihydroxyphenyl)-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-4-oxo-2,3-dihydrochromen-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid