CHEBI:168864 - 6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-6-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-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:168864
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H42O12
Net Charge 0
Average Mass 666.720
Monoisotopic Mass 666.26763
InChI InChI=1S/C36H42O12/c1-17(2)7-6-8-19(5)10-13-22-27(39)24-16-26(46-36-31(43)29(41)30(42)34(48-36)35(44)45)28(40)23(12-9-18(3)4)33(24)47-32(22)21-14-11-20(37)15-25(21)38/h7,9-11,14-16,29-31,34,36-38,40-43H,6,8,12-13H2,1-5H3,(H,44,45)/b19-10-
InChIKey TYSAXDYJYSPDIM-GRSHGNNSSA-N
SMILES O1C(OC2=C(O)C(=C3OC(=C(C(=O)C3=C2)C/C=C(\CCC=C(C)C)/C)C4=C(O)C=C(O)C=C4)CC=C(C)C)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-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168864) is a β-D-glucosiduronic acid (CHEBI:15341)
6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168864) is a flavonoids (CHEBI:72544)
IUPAC Name
6-[2-(2,4-dihydroxyphenyl)-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-8-(3-methylbut-2-enyl)-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid