Ketcher 07151516062D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   14.9124  -10.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9113  -11.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7842   -9.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0526   -9.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7830  -11.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0537  -11.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6548  -10.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1865  -10.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6548  -11.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0537  -12.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5171   -9.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5265   -8.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
 11 12  2  0     0  0
  7  9  1  0     0  0
M  END
> <ID>
CHEBI:17098

> <NAME>
veratraldehyde

> <DEFINITION>
A dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9950; CHEBI:27280; CHEBI:15306

> <SYNONYM>
Veratric aldehyde; Veratraldehyde; 3,4-dimethoxybenzaldehyde; 3,4-Dimethoxybenzaldehyde; 3,4-dimethoxybenzaldehyde

> <IUPAC_NAME>
3,4-dimethoxybenzaldehyde

> <FORMULA>
C9H10O3

> <MASS>
166.17390

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
COc1ccc(C=O)cc1OC

> <INCHI>
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3

> <INCHIKEY>
WJUFSDZVCOTFON-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
120-14-9

> <REAXYS_REGISTRY_NUMBER>
473899

> <KEGG_COMPOUND_ACCESSION>
C02201

> <WIKIPEDIA_ACCESSION>
Veratraldehyde

> <PUBMED_CITATION>
24639673; 2486268

$$$$