Mrv0541 01091513492D          

 11 11  0  0  0  0            999 V2000
   14.9022   -9.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3147  -10.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9022  -11.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0772  -11.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6647  -10.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0772   -9.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3147   -8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9022   -8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1397  -10.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5522   -9.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3772   -9.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <ID>
CHEBI:84221

> <NAME>
1-ethyl-2-propylcyclohexane

> <DEFINITION>
A cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism.

> <STAR>
3

> <IUPAC_NAME>
1-ethyl-2-propylcyclohexane

> <FORMULA>
C11H22

> <MASS>
154.29240

> <MONOISOTOPIC_MASS>
154.17215

> <CHARGE>
0

> <SMILES>
CCCC1CCCCC1CC

> <INCHI>
InChI=1S/C11H22/c1-3-7-11-9-6-5-8-10(11)4-2/h10-11H,3-9H2,1-2H3

> <INCHIKEY>
NNNKGLVDUYFBHS-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
3230958

> <PUBMED_CITATION>
25518943

$$$$