Mrv0541 01121512092D          

 13 12  0  0  0  0            999 V2000
    9.0870   -4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5020   -4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9169   -4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319   -4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0394   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469   -4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4544   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1618   -4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5020   -3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0394   -5.4674    0.0000 C   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  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <ID>
CHEBI:84243

> <NAME>
3,8-dimethylundecane

> <DEFINITION>
An alkane that is undecane substituted by methyl groups at positions 3 and 8. Metabolite observed in cancer metabolism.

> <STAR>
3

> <IUPAC_NAME>
3,8-dimethylundecane

> <FORMULA>
C13H28

> <MASS>
184.36140

> <MONOISOTOPIC_MASS>
184.21910

> <CHARGE>
0

> <SMILES>
CCCC(C)CCCCC(C)CC

> <INCHI>
InChI=1S/C13H28/c1-5-9-13(4)11-8-7-10-12(3)6-2/h12-13H,5-11H2,1-4H3

> <INCHIKEY>
WOGVWUCXENBLIV-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
10336788

> <PUBMED_CITATION>
25518943

$$$$