Ketcher 06021513292D 1   1.00000     0.00000     0

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   12.2288  -16.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288  -17.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7010  -16.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5048  -17.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  6  2  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  5 10  1  0     0  0
  9 11  1  0     0  0
  1 12  1  0     0  0
  2 13  1  0     0  0
  3 14  1  0     0  0
  7 15  2  0     0  0
 11 16  1  0     0  0
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 21 22  1  0     0  0
 13 23  1  0     0  0
M  END
> <ID>
CHEBI:81336

> <NAME>
pectolinarigenin

> <DEFINITION>
A dimethoxyflavone that is the 6,4'-dimethyl ether derivative of  scutellarein.

> <STAR>
3

> <SYNONYM>
scutellarein-6,4'-dimethyl ether; 5,7-Dihydroxy-4',6-dimethoxyflavone; 4'-Methylcapillarisin

> <IUPAC_NAME>
5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one

> <FORMULA>
C17H14O6

> <MASS>
314.28950

> <MONOISOTOPIC_MASS>
314.07904

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1

> <INCHI>
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3

> <INCHIKEY>
GPQLHGCIAUEJQK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
520-12-7

> <REAXYS_REGISTRY_NUMBER>
315341

> <CHEMIDPLUS>
520-12-7

> <KEGG_COMPOUND_ACCESSION>
C17784

> <KNAPSACK_ACCESSION>
C00003838

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12111164

> <PUBMED_CITATION>
23537094; 25456423; 25924515

$$$$