44259688
  CDK     0910211424

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.0063   -0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787   -1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2931   -0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4366   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2931   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  1 16  1  0  0  0  0 
  2 18  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 17  1  0  0  0  0 
  3 29  1  0  0  0  0 
  4 22  1  0  0  0  0 
  4 30  1  0  0  0  0 
  5 18  2  0  0  0  0 
  6 25  1  0  0  0  0 
  7 19  2  0  0  0  0 
  8 27  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 18  1  0  0  0  0 
 11 14  1  0  0  0  0 
 11 17  2  0  0  0  0 
 14 21  2  0  0  0  0 
 14 23  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 19  1  0  0  0  0 
 15 25  2  0  0  0  0 
 16 26  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 22  2  0  0  0  0 
 20 24  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 24  2  0  0  0  0 
 25 28  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
M  END
> <ID>
CHEBI:179270

> <NAME>
Quercetin 3,3'-dimethyl ether 4'-isovalerate

> <STAR>
2

> <IUPAC_NAME>
[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl] 3-methylbutanoate

> <FORMULA>
C22H22O8

> <MASS>
414.410

> <MONOISOTOPIC_MASS>
414.13147

> <CHARGE>
0

> <SMILES>
O1C(C2=CC(OC)=C(OC(=O)CC(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O

> <INCHI>
InChI=1S/C22H22O8/c1-11(2)7-18(25)29-15-6-5-12(8-16(15)27-3)21-22(28-4)20(26)19-14(24)9-13(23)10-17(19)30-21/h5-6,8-11,23-24H,7H2,1-4H3

> <INCHIKEY>
ZQXNTAIEPXSPBP-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12112742

$$$$