Marvin  10230614532D          

  4  3  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    0.0000    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
M  END
> <ID>
CHEBI:15347

> <NAME>
acetone

> <DEFINITION>
A methyl ketone that consists of propane bearing an oxo group at C2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40571; CHEBI:2398; CHEBI:13708; CHEBI:22182

> <SYNONYM>
Pyroacetic ether; propanone; Propanon; methyl ketone; dimethylketone; Dimethylketon; dimethylcetone; Dimethyl ketone; beta-Ketopropane; Azeton; acetone; acetone; ACETONE; Acetone; Aceton; 2-Propanone

> <IUPAC_NAME>
propan-2-one

> <FORMULA>
C3H6O

> <MASS>
58.07914

> <MONOISOTOPIC_MASS>
58.04186

> <CHARGE>
0

> <SMILES>
CC(C)=O

> <INCHI>
InChI=1S/C3H6O/c1-3(2)4/h1-2H3

> <INCHIKEY>
CSCPPACGZOOCGX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
635680

> <CAS_REGISTRY_NUMBER>
67-64-1

> <GMELIN_REGISTRY_NUMBER>
1466

> <REAXYS_REGISTRY_NUMBER>
635680

> <CHEMIDPLUS>
67-64-1

> <KEGG_COMPOUND_ACCESSION>
C00207

> <KEGG_DRUG_ACCESSION>
D02311

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA12000057

> <METACYC_ACCESSION>
ACETONE

> <NIST_CHEMISTRY_WEBBOOK>
67-64-1

> <PDBECHEM_ACCESSION>
ACN

> <WIKIPEDIA_ACCESSION>
Acetone

> <PUBMED_CITATION>
17190852; 17347819

$$$$