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CHEBI:168603 - 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168603
ChEBI Name6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H28O17
Net Charge0
Average Mass624.504
Monoisotopic Mass624.13265
SMILESO=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C27H28O17/c28-6-14-17(33)18(34)20(36)24(42-14)16-13(43-27-22(38)19(35)21(37)25(44-27)26(39)40)5-11(32)15-10(31)4-12(41-23(15)16)7-1-2-8(29)9(30)3-7/h1-5,14,17-22,24-25,27-30,32-38H,6H2,(H,39,40)
InChIKeyNMGMTULFLAWYRY-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-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168603) is a flavonoids (CHEBI:72544)
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168603) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0127200HMDB