CHEBI:169622 - 6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:169622
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H40O13
Net Charge 0
Average Mass 680.703
Monoisotopic Mass 680.24689
InChI InChI=1S/C36H40O13/c1-17(2)6-5-7-18(3)8-10-22-27(40)26-25(46-31(22)20-11-9-19(38)14-23(20)39)15-24-21(12-13-36(4,16-37)49-24)32(26)47-35-30(43)28(41)29(42)33(48-35)34(44)45/h6,8-9,11-15,28-30,33,35,37-39,41-43H,5,7,10,16H2,1-4H3,(H,44,45)/b18-8+
InChIKey BQEPBVVMPBBPEH-QGMBQPNBSA-N
SMILES O1C(OC=2C3=C(OC(C=C3)(CO)C)C=C4OC(=C(C(=O)C24)C/C=C(/CCC=C(C)C)\C)C5=C(O)C=C(O)C=C5)C(O)C(O)C(O)C1C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169622) is a β-D-glucosiduronic acid (CHEBI:15341)
6-{[8-(2,4-dihydroxyphenyl)-7-(3,7-dimethylocta-2,6-dien-1-yl)-2-(hydroxymethyl)-2-methyl-6-oxo-2H,6H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169622) is a flavonoids (CHEBI:72544)
IUPAC Name
6-[8-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hydroxymethyl)-2-methyl-6-oxopyrano[3,2-g]chromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid