Marvin  10091214402D          

 14 14  0  0  0  0            999 V2000
   -1.2375    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:68657

> <NAME>
zingerone

> <DEFINITION>
A methyl ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger.

> <STAR>
3

> <SYNONYM>
Zingiberone; Zingherone; Vanillylacetone; vanillylacetone; Gingerone; [0]-Paradol; 4-Hydroxy-3-methoxybenzylacetone; 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone; 4-(3-methoxy-4-hydroxyphenyl)butan-2-one; 4-(3-Methoxy-4-hydroxyphenyl)-2-butanone; 3-Methoxy-4-hydroxybenzylacetone; 2-(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone; (4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone; (0)-Paradol

> <IUPAC_NAME>
4-(4-hydroxy-3-methoxyphenyl)butan-2-one

> <FORMULA>
C11H14O3

> <MASS>
194.22710

> <MONOISOTOPIC_MASS>
194.09429

> <CHARGE>
0

> <SMILES>
COc1cc(CCC(C)=O)ccc1O

> <INCHI>
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

> <INCHIKEY>
OJYLAHXKWMRDGS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2051099

> <CAS_REGISTRY_NUMBER>
122-48-5

> <REAXYS_REGISTRY_NUMBER>
2051099

> <CHEMIDPLUS>
122-48-5

> <KEGG_COMPOUND_ACCESSION>
C17497

> <NIST_CHEMISTRY_WEBBOOK>
122-48-5

> <WIKIPEDIA_ACCESSION>
Zingerone

> <PUBMED_CITATION>
18472135; 18670185; 19367122; 19459736; 19463966; 20211236; 20606379; 20713432; 20799069; 21335001; 21551955; 21769642; 21802408; 21929329; 22173270; 22329630; 22596078

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