Marvin  06041313012D          

 11 11  0  0  0  0            999 V2000
    7.6209  -23.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354  -24.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209  -22.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498  -22.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498  -23.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353  -22.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641  -21.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641  -22.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641  -24.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785  -22.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930  -22.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  2  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  4  1  0  0  0  0
  3  6  2  0  0  0  0
  8  7  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <ID>
CHEBI:31832

> <NAME>
methyl salicylate

> <DEFINITION>
A benzoate ester that is the methyl ester of salicylic acid.

> <STAR>
3

> <SYNONYM>
Teaberry oil; Sweet birch oil; Spicewood Oil; Oil of wintergreen; Natural wintergreen oil; methyl salicylate; Methyl o-hydroxybenzoate; Methyl 2-hydroxybenzoate; Gaultheria oil; Betula oil; 2-Hydroxybenzoic acid methyl ester; 2-Carbomethoxyphenol; 2-(Methoxycarbonyl)phenol

> <FORMULA>
C8H8O3

> <MASS>
152.14730

> <MONOISOTOPIC_MASS>
152.04734

> <CHARGE>
0

> <SMILES>
COC(=O)c1ccccc1O

> <INCHI>
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

> <INCHIKEY>
OSWPMRLSEDHDFF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
119-36-8

> <REAXYS_REGISTRY_NUMBER>
971516

> <CHEMIDPLUS>
119-36-8

> <KEGG_COMPOUND_ACCESSION>
C12305

> <KEGG_DRUG_ACCESSION>
D01087

> <KNAPSACK_ACCESSION>
C00030767

> <NIST_CHEMISTRY_WEBBOOK>
119-36-8

> <WIKIPEDIA_ACCESSION>
Methyl_salicylate

> <PUBMED_CITATION>
21249432; 21287406; 21327960; 21404848; 21609308; 21790190; 21936953

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