EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

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

ChEBI IDCHEBI:168864
ChEBI Name6-{[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
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H42O12
Net Charge0
Average Mass666.720
Monoisotopic Mass666.26763
SMILESCC(C)=CCC/C(C)=C\Cc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)cc2c1=O
InChIInChI=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-
InChIKeyTYSAXDYJYSPDIM-GRSHGNNSSA-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-(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)
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)
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