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CHEBI:169083 - 6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169083
ChEBI Name6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H44O12
Net Charge0
Average Mass668.736
Monoisotopic Mass668.28328
SMILESCC(C)=CCC/C(C)=C\CC1C(=O)c2c(cc(OC3OC(C(=O)O)C(O)C(O)C3O)c(CC=C(C)C)c2O)OC1c1ccc(O)cc1O
InChIInChI=1S/C36H44O12/c1-17(2)7-6-8-19(5)10-13-23-29(40)27-26(46-33(23)21-14-11-20(37)15-24(21)38)16-25(22(28(27)39)12-9-18(3)4)47-36-32(43)30(41)31(42)34(48-36)35(44)45/h7,9-11,14-16,23,30-34,36-39,41-43H,6,8,12-13H2,1-5H3,(H,44,45)/b19-10-
InChIKeyODWUCVJQEFPJKK-GRSHGNNSSA-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)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169083) is a flavonoids (CHEBI:72544)
6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169083) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[[2-(2,4-dihydroxyphenyl)-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid