Marvin  06150613522D          

 13 12  0  0  0  0            999 V2000
    3.5724    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1904    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
  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
M  END
> <ID>
CHEBI:35998

> <NAME>
tridecane

> <DEFINITION>
A straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:35025; CHEBI:46104; CHEBI:32901

> <SYNONYM>
Tridekan; tridecane; Tridecane; TRIDECANE; n-tridecane; CH3-[CH2]11-CH3

> <IUPAC_NAME>
tridecane

> <FORMULA>
C13H28

> <MASS>
184.36142

> <MONOISOTOPIC_MASS>
184.21910

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCC

> <INCHI>
InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3

> <INCHIKEY>
IIYFAKIEWZDVMP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1733089

> <CAS_REGISTRY_NUMBER>
629-50-5

> <GMELIN_REGISTRY_NUMBER>
1222217

> <REAXYS_REGISTRY_NUMBER>
1733089

> <CHEMIDPLUS>
629-50-5

> <KEGG_COMPOUND_ACCESSION>
C13834

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA11000001

> <NIST_CHEMISTRY_WEBBOOK>
629-50-5

> <PDBECHEM_ACCESSION>
TRD

> <WIKIPEDIA_ACCESSION>
Tridecane

> <PUBMED_CITATION>
23768323; 24010324

$$$$