Marvin  06150616062D          

 20 19  0  0  0  0            999 V2000
   -6.0730    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.2062    0.0000 C   0  0  0  0  0  0  0  0  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <ID>
CHEBI:43619

> <NAME>
icosane

> <DEFINITION>
A straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43618; CHEBI:32929

> <SYNONYM>
octyldodecane; n-eicosane; EICOSANE; eicosane; CH3-[CH2]18-CH3

> <IUPAC_NAME>
icosane

> <FORMULA>
C20H42

> <MASS>
282.54748

> <MONOISOTOPIC_MASS>
282.32865

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCCC

> <INCHI>
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

> <INCHIKEY>
CBFCDTFDPHXCNY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1700722

> <CAS_REGISTRY_NUMBER>
112-95-8

> <REAXYS_REGISTRY_NUMBER>
1700722

> <CHEMIDPLUS>
112-95-8

> <NIST_CHEMISTRY_WEBBOOK>
112-95-8

> <PDBECHEM_ACCESSION>
LFA

> <WIKIPEDIA_ACCESSION>
Icosane

> <PUBMED_CITATION>
23459067; 23880873; 23899195

$$$$