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CHEBI:169053 - 6-{[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169053
ChEBI Name6-{[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-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)=CCc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2oc(-c3ccc(O)cc3O)c(C/C=C(/C)CC/C=C(\C)CO)c(=O)c2c1O
InChIInChI=1S/C36H42O13/c1-17(2)8-11-22-25(48-36-32(44)30(42)31(43)34(49-36)35(45)46)15-26-27(28(22)40)29(41)23(12-9-18(3)6-5-7-19(4)16-37)33(47-26)21-13-10-20(38)14-24(21)39/h7-10,13-15,30-32,34,36-40,42-44H,5-6,11-12,16H2,1-4H3,(H,45,46)/b18-9-,19-7+
InChIKeyYEXQAKTTXSLRHP-HIWZCGDISA-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)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169053) is a flavonoids (CHEBI:72544)
6-{[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169053) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[2-(2,4-dihydroxyphenyl)-5-hydroxy-3-[(2Z,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid