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CHEBI:169394 - 6-{[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169394
ChEBI Name6-{[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H28O16
Net Charge0
Average Mass620.516
Monoisotopic Mass620.13773
SMILESCOc1cc(-c2cc(=O)c3c(O)c(C4OC(C)C(=O)C(O)C4O)c(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)ccc1O
InChIInChI=1S/C28H28O16/c1-8-18(31)20(33)22(35)25(41-8)17-15(43-28-24(37)21(34)23(36)26(44-28)27(38)39)7-14-16(19(17)32)11(30)6-12(42-14)9-3-4-10(29)13(5-9)40-2/h3-8,20-26,28-29,32-37H,1-2H3,(H,38,39)
InChIKeyYGYDXVLVWOGJBO-UHFFFAOYSA-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-{[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169394) is a flavonoids (CHEBI:72544)
6-{[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169394) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0127331HMDB