Ketcher 05282116502D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    7.0424   -4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -4.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424   -3.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -4.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -4.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -6.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -4.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 11  7  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 12 11  1  0     0  0
M  END
> <ID>
CHEBI:2781

> <NAME>
apocynin

> <DEFINITION>
An aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3.

> <STAR>
3

> <SYNONYM>
Apocynin; Acetovanillone; Acetoguaiacone; Acetoguaiacon; 4-Hydroxy-3-methoxyphenyl methyl ketone; 4-Acetyl-2-methoxyphenol; 4'-hydroxy-3'-methoxyacetophenone; 1-(4-Hydroxy-3-methoxyphenyl)ethanone

> <IUPAC_NAME>
1-(4-hydroxy-3-methoxyphenyl)ethan-1-one

> <FORMULA>
C9H10O3

> <MASS>
166.176

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
COC1=C(O)C=CC(=C1)C(C)=O

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

> <INCHIKEY>
DFYRUELUNQRZTB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
637373

> <CAS_REGISTRY_NUMBER>
498-02-2

> <REAXYS_REGISTRY_NUMBER>
637373

> <CHEMIDPLUS>
498-02-2

> <KEGG_COMPOUND_ACCESSION>
C11380

> <KNAPSACK_ACCESSION>
C00002689

> <NIST_CHEMISTRY_WEBBOOK>
498-02-2

> <PDBECHEM_ACCESSION>
I75

> <WIKIPEDIA_ACCESSION>
Apocynin

> <PUBMED_CITATION>
21848266; 21954959; 24870309

$$$$