Marvin  06150616072D          

 22 21  0  0  0  0            999 V2000
   -6.7875    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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   -0.2062    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   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.2063    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21  1  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <ID>
CHEBI:46050

> <NAME>
docosane

> <DEFINITION>
A straight-chain alkane with 22 carbon atoms.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46049; CHEBI:30271

> <SYNONYM>
n-docosane; Dokosan; CH3-[CH2]20-CH3

> <IUPAC_NAME>
docosane

> <FORMULA>
C22H46

> <MASS>
310.60064

> <MONOISOTOPIC_MASS>
310.35995

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC

> <INCHI>
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

> <INCHIKEY>
HOWGUJZVBDQJKV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1702206

> <CAS_REGISTRY_NUMBER>
629-97-0

> <REAXYS_REGISTRY_NUMBER>
1702206

> <CHEMIDPLUS>
629-97-0

> <KNAPSACK_ACCESSION>
C00035592

> <NIST_CHEMISTRY_WEBBOOK>
629-97-0

> <PDBECHEM_ACCESSION>
TWT

> <PUBMED_CITATION>
12620357

$$$$