Marvin  04291311112D          

 24 26  0  0  0  0            999 V2000
    6.6333  -19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375  -18.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167  -20.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083  -19.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250  -18.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125  -18.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -20.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500  -18.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -18.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875  -19.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542  -17.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750  -17.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125  -20.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875  -18.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833  -17.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625  -18.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458  -20.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7750  -18.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -20.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792  -16.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708  -18.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042  -17.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417  -20.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125  -17.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  2  0  0  0  0
 14  9  1  0  0  0  0
 15 18  1  0  0  0  0
 16  8  1  0  0  0  0
 17  1  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
  4  6  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <ID>
CHEBI:70008

> <NAME>
quercetin 3,4'-dimethyl ether

> <DEFINITION>
A dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity.

> <STAR>
3

> <SYNONYM>
5,7,3'-trihydroxy-3,4'-dimethoxyflavone

> <IUPAC_NAME>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one

> <FORMULA>
C17H14O7

> <MASS>
330.28890

> <MONOISOTOPIC_MASS>
330.07395

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC

> <INCHI>
InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3

> <INCHIKEY>
ZSPZNFOLWQEVQJ-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
331172

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12112761

> <PUBMED_CITATION>
21265555

$$$$