Marvin  12270700542D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  7  1  0  0  0  0
  5  3  1  0  0  0  0
  4  5  2  0  0  0  0
 10  5  1  0  0  0  0
  6  4  1  0  0  0  0
  2  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <ID>
CHEBI:15365

> <NAME>
acetylsalicylic acid

> <DEFINITION>
A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2890; CHEBI:40705; CHEBI:71414; CHEBI:22188; CHEBI:22203

> <SYNONYM>
salicylic acid acetate; o-carboxyphenyl acetate; O-acetylsalicylic acid; o-acetoxybenzoic acid; Azetylsalizylsaeure; Aspirin; ASA; acide 2-(acetyloxy)benzoique; Acetylsalicylsaeure; Acetylsalicylic acid; Acetylsalicylate; 2-acetoxybenzoic acid; 2-Acetoxybenzenecarboxylic acid; 2-(ACETYLOXY)BENZOIC ACID

> <IUPAC_NAME>
2-(acetyloxy)benzoic acid

> <INN>
acidum acetylsalicylicum; acido acetilsalicilico; acide acetylsalicylique

> <BRAND_NAME>
Easprin

> <FORMULA>
C9H8O4

> <MASS>
180.15740

> <MONOISOTOPIC_MASS>
180.04226

> <CHARGE>
0

> <SMILES>
CC(=O)Oc1ccccc1C(O)=O

> <INCHI>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <INCHIKEY>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
779271

> <CAS_REGISTRY_NUMBER>
50-78-2

> <GMELIN_REGISTRY_NUMBER>
218864

> <REAXYS_REGISTRY_NUMBER>
779271

> <CHEMIDPLUS>
50-78-2

> <DRUGBANK_ACCESSION>
DB00945

> <KEGG_COMPOUND_ACCESSION>
C01405

> <KEGG_DRUG_ACCESSION>
D00109

> <LINCS_ACCESSION>
LSM-5288

> <METACYC_ACCESSION>
CPD-524

> <NIST_CHEMISTRY_WEBBOOK>
50-78-2

> <PDBECHEM_ACCESSION>
AIN

> <WIKIPEDIA_ACCESSION>
Aspirin

> <PUBMED_CITATION>
11203441; 11402787; 11597554; 11733186; 12852484; 14753751; 15542410; 15590729; 1650428; 18226435; 18335236; 18631321; 19010312; 19386367; 19706045; 21699808; 22866967; 445303

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