Marvin  06150712542D          

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <ID>
CHEBI:15343

> <NAME>
acetaldehyde

> <DEFINITION>
The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40533; CHEBI:2383; CHEBI:13703; CHEBI:22158

> <SYNONYM>
ethyl aldehyde; Ethanal; Azetaldehyd; acetic aldehyde; acetaldehydes; acetaldehyde; ACETALDEHYDE; Acetaldehyde; Acetaldehyd

> <IUPAC_NAME>
acetaldehyde

> <FORMULA>
C2H4O

> <MASS>
44.05256

> <MONOISOTOPIC_MASS>
44.02621

> <CHARGE>
0

> <SMILES>
[H]C(C)=O

> <INCHI>
InChI=1S/C2H4O/c1-2-3/h2H,1H3

> <INCHIKEY>
IKHGUXGNUITLKF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
505984

> <CAS_REGISTRY_NUMBER>
75-07-0

> <GMELIN_REGISTRY_NUMBER>
779

> <REAXYS_REGISTRY_NUMBER>
505984

> <CHEMIDPLUS>
75-07-0

> <KEGG_COMPOUND_ACCESSION>
C00084

> <KNAPSACK_ACCESSION>
C00007392

> <LINCS_ACCESSION>
LSM-37193

> <NIST_CHEMISTRY_WEBBOOK>
75-07-0

> <PDBECHEM_ACCESSION>
ACE

> <WIKIPEDIA_ACCESSION>
Acetaldehyde

> <PUBMED_CITATION>
11058591; 110589; 11087437; 11290854; 15239123; 15833031; 16404561; 16485909; 18001279; 19396661; 2233695; 24282063; 24326678; 24503565; 4239189; 5526694; 6036728; 7163973; 9171333

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