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CHEBI:169549 - 6-({2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:169549
ChEBI Name6-({2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H28O13
Net Charge0
Average Mass548.497
Monoisotopic Mass548.15299
SMILESCOc1c(CC=C(C)C)c(O)cc(O)c1C1Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)c(O)cc2C1=O
InChIInChI=1S/C26H28O13/c1-9(2)4-5-10-12(27)7-14(29)17(22(10)36-3)23-18(30)11-6-13(28)16(8-15(11)37-23)38-26-21(33)19(31)20(32)24(39-26)25(34)35/h4,6-8,19-21,23-24,26-29,31-33H,5H2,1-3H3,(H,34,35)
InChIKeyPJVUEPRUAFBIBA-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-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169549) is a benzofurans (CHEBI:35259)
IUPAC Name 
6-[[2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-3-oxo-1-benzouran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
74886527ChemSpider
HMDB0125968HMDB