Mrv0541 10101315442D          

 18 18  0  0  0  0            999 V2000
    1.0045   -6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -6.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -7.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -6.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -5.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -8.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -7.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -6.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -8.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -8.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  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  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9 10  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
 15  1  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <ID>
CHEBI:69259

> <NAME>
nigerapyrone D

> <DEFINITION>
A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.

> <STAR>
3

> <IUPAC_NAME>
4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one

> <FORMULA>
C14H16O4

> <MASS>
248.27440

> <MONOISOTOPIC_MASS>
248.10486

> <CHARGE>
0

> <SMILES>
COc1cc(\C=C\C(C)=C\C(C)=O)oc(=O)c1C

> <INCHI>
InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+

> <INCHIKEY>
QNRKTRKCMAQCAK-SBIWHPGTSA-N

> <REAXYS_REGISTRY_NUMBER>
21856160

> <PUBMED_CITATION>
21774474

$$$$