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CHEBI:168350 - 6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168350
ChEBI Name6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H42O13
Net Charge0
Average Mass682.719
Monoisotopic Mass682.26254
SMILESCC(C)=CCC/C(C)=C\Cc1c(-c2cc(O)c(O)cc2O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)c(CC=C(C)C)c(O)c2c1=O
InChIInChI=1S/C36H42O13/c1-16(2)7-6-8-18(5)10-12-20-29(41)27-26(47-33(20)21-13-23(38)24(39)14-22(21)37)15-25(19(28(27)40)11-9-17(3)4)48-36-32(44)30(42)31(43)34(49-36)35(45)46/h7,9-10,13-15,30-32,34,36-40,42-44H,6,8,11-12H2,1-5H3,(H,45,46)/b18-10-
InChIKeyWHINGZPUNISUMG-ZDLGFXPLSA-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-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168350) is a flavonoids (CHEBI:72544)
6-{[3-(3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168350) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxo-2-(2,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid