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CHEBI:168447 - 6-[4-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:168447
ChEBI Name6-[4-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H28O17
Net Charge0
Average Mass612.493
Monoisotopic Mass612.13265
SMILESO=C1c2c(O)cc(O)cc2OC(c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c(O)c2)C1OC1OC(CO)C(O)C1O
InChIInChI=1S/C26H28O17/c27-6-13-15(31)19(35)25(41-13)42-22-16(32)14-10(30)4-8(28)5-12(14)39-21(22)7-1-2-11(9(29)3-7)40-26-20(36)17(33)18(34)23(43-26)24(37)38/h1-5,13,15,17-23,25-31,33-36H,6H2,(H,37,38)
InChIKeyGGYOXGWZWFOTFK-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-[4-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168447) is a flavonoids (CHEBI:72544)
6-[4-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168447) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
6-[4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0132733HMDB