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CHEBI:169275 - Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside)

ChEBI IDCHEBI:169275
ChEBI NameScutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H36O16
Net Charge0
Average Mass664.613
Monoisotopic Mass664.20034
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4OC(CO[C@@H]5O[C@@H](C)[C@H](O)C(O)C5OC(C)=O)[C@@H](O)[C@H](O)C4O)cc3o2)cc1
InChIInChI=1S/C31H36O16/c1-12-22(34)26(38)29(44-13(2)32)31(43-12)42-11-20-23(35)25(37)27(39)30(47-20)46-19-10-18-21(24(36)28(19)41-4)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22-23,25-27,29-31,34-39H,11H2,1-4H3/t12-,20?,22-,23+,25-,26?,27?,29?,30+,31+/m0/s1
InChIKeyMGBQEYYOKCRLKS-OBEGZJHLSA-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)
Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside) (CHEBI:169275) is a flavonoids (CHEBI:72544)
Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside) (CHEBI:169275) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
Manual XrefsDatabases
LMPK12111138LIPID MAPS
24844073ChemSpider