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CHEBI:169428 - 3,4,5-trihydroxy-6-{[7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

ChEBI IDCHEBI:169428
ChEBI Name3,4,5-trihydroxy-6-{[7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H28O13
Net Charge0
Average Mass548.497
Monoisotopic Mass548.15299
SMILESCC(C)=CCc1c(O)cc2c(c1OC1OC(C(=O)O)C(O)C(O)C1O)C(=O)CC(c1cc(O)c(O)cc1O)O2
InChIInChI=1S/C26H28O13/c1-9(2)3-4-10-13(28)7-18-19(16(31)8-17(37-18)11-5-14(29)15(30)6-12(11)27)23(10)38-26-22(34)20(32)21(33)24(39-26)25(35)36/h3,5-7,17,20-22,24,26-30,32-34H,4,8H2,1-2H3,(H,35,36)
InChIKeyQNELOIMIDJGEAI-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)
3,4,5-trihydroxy-6-{[7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid (CHEBI:169428) is a flavonoids (CHEBI:72544)
3,4,5-trihydroxy-6-{[7-hydroxy-6-(3-methylbut-2-en-1-yl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid (CHEBI:169428) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
3,4,5-trihydroxy-6-[[7-hydroxy-6-(3-methylbut-2-enyl)-4-oxo-2-(2,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-yl]oxy]oxane-2-carboxylic acid
Manual XrefsDatabases
74886752ChemSpider
HMDB0132626HMDB