Ketcher 06011516082D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   19.2134  -16.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134  -15.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0748  -17.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3473  -17.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0840  -15.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3473  -15.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9454  -16.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1202  -18.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4813  -16.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3381  -18.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9500  -15.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4813  -15.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8068  -17.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8113  -15.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6107  -15.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6682  -16.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6729  -15.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8113  -14.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5388  -15.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6774  -13.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5388  -14.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4002  -13.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  3  8  2  0     0  0
  4  9  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
 13 16  1  0     0  0
 14 17  2  0     0  0
 14 18  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 21  2  0     0  0
 21 22  1  0     0  0
  7 11  2  0     0  0
  9 12  2  0     0  0
 20 21  1  0     0  0
M  END
> <ID>
CHEBI:1579

> <NAME>
3-methoxyapigenin

> <DEFINITION>
A trihydroxyflavone that is  apigenin substituted by a methoxy group at position 3.

> <STAR>
3

> <SYNONYM>
kaempferol-3-O-methyl ether; Isokaempferide; 5,7,4'-trihydroxy-3-methoxyflavone; 3-O-Methylkaempferol

> <IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-4-one

> <FORMULA>
C16H12O6

> <MASS>
300.26290

> <MONOISOTOPIC_MASS>
300.06339

> <CHARGE>
0

> <SMILES>
COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1

> <INCHI>
InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3

> <INCHIKEY>
VJJZJBUCDWKPLC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1592-70-7

> <REAXYS_REGISTRY_NUMBER>
305374

> <CHEMIDPLUS>
1592-70-7

> <KEGG_COMPOUND_ACCESSION>
C05902

> <KNAPSACK_ACCESSION>
C00001062

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12112688

> <PUBMED_CITATION>
23333831; 25675255

$$$$