Marvin  11260814222D          

  6  5  0  0  0  0            999 V2000
   -1.7860   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2063    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
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2063    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
M  END
> <ID>
CHEBI:29021

> <NAME>
hexane

> <DEFINITION>
An unbranched alkane containing six carbon atoms.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43148; CHEBI:10606; CHEBI:24566; CHEBI:24568

> <SYNONYM>
n-Hexane; HEXANE; Hexane; Hexan; CH3-[CH2]4-CH3

> <IUPAC_NAME>
hexane

> <FORMULA>
C6H14

> <MASS>
86.17536

> <MONOISOTOPIC_MASS>
86.10955

> <CHARGE>
0

> <SMILES>
CCCCCC

> <INCHI>
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

> <INCHIKEY>
VLKZOEOYAKHREP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1730733

> <CAS_REGISTRY_NUMBER>
110-54-3

> <GMELIN_REGISTRY_NUMBER>
1985

> <REAXYS_REGISTRY_NUMBER>
1730733

> <CHEMIDPLUS>
110-54-3

> <DRUGBANK_ACCESSION>
DB02764

> <KEGG_COMPOUND_ACCESSION>
C11271

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA11000007

> <NIST_CHEMISTRY_WEBBOOK>
110-54-3

> <PDBECHEM_ACCESSION>
HEX

> <WIKIPEDIA_ACCESSION>
Hexane

> <PUBMED_CITATION>
11292478; 11684179; 11886809; 15325316; 18231777; 19229957; 19384711; 23452516; 23567114; 23620851; 23740543; 23822317; 23931182; 7612176

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