Mrv0541 09041414092D          

 21 20  0  0  0  0            999 V2000
    1.3226   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   -1.4229    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
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <ID>
CHEBI:32931

> <NAME>
henicosane

> <DEFINITION>
An alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius.

> <STAR>
3

> <SYNONYM>
n-heneicosane; heneicosane; CH3-[CH2]19-CH3

> <IUPAC_NAME>
henicosane

> <FORMULA>
C21H44

> <MASS>
296.57410

> <MONOISOTOPIC_MASS>
296.34430

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC

> <INCHI>
InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3

> <INCHIKEY>
FNAZRRHPUDJQCJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1748500

> <CAS_REGISTRY_NUMBER>
629-94-7

> <REAXYS_REGISTRY_NUMBER>
1748500

> <CHEMIDPLUS>
629-94-7

> <METACYC_ACCESSION>
CPD-7935

> <NIST_CHEMISTRY_WEBBOOK>
629-94-7

> <PUBMED_CITATION>
19018567; 22439883; 23371463; 24060842; 24459472

$$$$