Mrv0541 04231408572D          

 16 16  0  0  0  0            999 V2000
    3.2574    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724   -0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -1.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
  2  6  2  0  0  0  0
  8 16  1  4  0  0  0
M  END
> <ID>
CHEBI:78308

> <NAME>
asarone

> <DEFINITION>
A phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus.

> <STAR>
3

> <SYNONYM>
2,4,5-trimethoxy-1-propenylbenzene

> <IUPAC_NAME>
1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene

> <FORMULA>
C12H16O3

> <MASS>
208.25360

> <MONOISOTOPIC_MASS>
208.10994

> <CHARGE>
0

> <SMILES>
COc1cc(OC)c(C=CC)cc1OC

> <INCHI>
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3

> <INCHIKEY>
RKFAZBXYICVSKP-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
2210026

$$$$