ChEBI
  Marvin  10070522302D          

  7  7  0  0  0  0            999 V2000
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <ID>
CHEBI:17854

> <NAME>
cyclohexanone

> <DEFINITION>
A cyclic ketone that consists of cyclohexane bearing a single oxo substituent.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4014; CHEBI:41770; CHEBI:14052; CHEBI:23481

> <SYNONYM>
Oxocyclohexane; Ketohexamethylene; Ketocyclohexane; Cyclohexyl ketone; cyclohexanone; Cyclohexanone; CYCLOHEXANONE

> <IUPAC_NAME>
cyclohexanone

> <FORMULA>
C6H10O

> <MASS>
98.14300

> <MONOISOTOPIC_MASS>
98.07316

> <CHARGE>
0

> <SMILES>
O=C1CCCCC1

> <INCHI>
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

> <INCHIKEY>
JHIVVAPYMSGYDF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
108-94-1

> <REAXYS_REGISTRY_NUMBER>
385735

> <CHEMIDPLUS>
108-94-1

> <DRUGBANK_ACCESSION>
DB02060

> <KEGG_COMPOUND_ACCESSION>
C00414

> <METACYC_ACCESSION>
CYCLOHEXANONE

> <NIST_CHEMISTRY_WEBBOOK>
108-94-1

> <PDBECHEM_ACCESSION>
CYH

> <WIKIPEDIA_ACCESSION>
Cyclohexanone

> <PUBMED_CITATION>
20928898; 21556397; 21647476; 21766129; 7814101

$$$$