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CHEBI:168400 - 6-{[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168400
ChEBI Name6-{[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H28O19
Net Charge0
Average Mass656.502
Monoisotopic Mass656.12248
SMILESO=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)c(O)c(O)c3c2=O)C(O)C(O)C1O
InChIInChI=1S/C27H28O19/c28-5-11-14(32)17(35)20(38)26(44-11)43-10-4-9-12(15(33)13(10)31)16(34)23(22(42-9)6-1-2-7(29)8(30)3-6)45-27-21(39)18(36)19(37)24(46-27)25(40)41/h1-4,11,14,17-21,24,26-33,35-39H,5H2,(H,40,41)
InChIKeyRXPZULDPHXFFGX-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)-5,6-dihydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168400) is a flavonoids (CHEBI:72544)
6-{[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168400) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0129437HMDB