Marvin  04200617372D          

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  END
> <ID>
CHEBI:15366

> <NAME>
acetic acid

> <DEFINITION>
A simple monocarboxylic acid containing two carbons.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2387; CHEBI:40486; CHEBI:22169

> <SYNONYM>
Methanecarboxylic acid; MeCOOH; MeCO2H; INS No. 260; HOAc; Ethylic acid; ethoic acid; Ethanoic acid; Essigsaeure; E260; E-260; E 260; CH3CO2H; CH3-COOH; AcOH; acide acetique; Acetic acid; ACETIC ACID

> <IUPAC_NAME>
acetic acid

> <FORMULA>
C2H4O2

> <MASS>
60.05200

> <MONOISOTOPIC_MASS>
60.02113

> <CHARGE>
0

> <SMILES>
CC(O)=O

> <INCHI>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

> <INCHIKEY>
QTBSBXVTEAMEQO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
506007

> <CAS_REGISTRY_NUMBER>
64-19-7

> <GMELIN_REGISTRY_NUMBER>
1380

> <REAXYS_REGISTRY_NUMBER>
506007

> <CHEMIDPLUS>
64-19-7

> <KEGG_COMPOUND_ACCESSION>
C00033

> <KEGG_DRUG_ACCESSION>
D00010

> <KNAPSACK_ACCESSION>
C00001176

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010002

> <METACYC_ACCESSION>
ACET

> <NIST_CHEMISTRY_WEBBOOK>
64-19-7

> <PDBECHEM_ACCESSION>
ACY

> <WIKIPEDIA_ACCESSION>
Acetic_acid

> <PUBMED_CITATION>
12005138; 15107950; 16630552; 16774200; 17190852; 19416101; 19469536; 22153255; 22173419

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