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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 18:33:19 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033792

Secondary Accession Numbers

HMDB33792

Metabolite Identification

Common Name

Hexadecane

Description

Hexadecane, also known as cetan or CH3-[CH2]14-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, hexadecane is considered to be a hydrocarbon lipid molecule. A straight-chain alkane with 16 carbon atoms. Hexadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Hexadecane is an alkane tasting compound. Hexadecane is found, on average, in the highest concentration within black walnuts. Hexadecane has also been detected, but not quantified, in several different foods, such as allspices, cucumbers, tea, orange bell peppers, and herbs and spices. This could make hexadecane a potential biomarker for the consumption of these foods. Hexadecane, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033792
     RDKit          3D
Hexadecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.2628   -0.3029   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.6693   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    0.0604    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.9667    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.6834    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.4171   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.1982   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    0.9719    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.2410    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.0527    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    0.4614    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.6367    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -0.1811    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    0.1638   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7508    0.6015   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713   -0.4946   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255   -0.5370   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    0.1489   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -1.2978   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    1.2592   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603    1.4873   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.3559    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    0.9265    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -1.2986    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -1.9521    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.5817    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.1715    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    0.4273   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -1.3699   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.1372   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.0243   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.7255    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.8686   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    1.4291   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    2.0941    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.8681    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.1315    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.7320   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.3377    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.9705    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.5524    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.9748    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    0.7460    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -0.6370   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    1.0470   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906    1.5094    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    0.7930   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776   -1.4908   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671   -0.2714    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544   -0.5937   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END

  Mrv1652305052017392D          

 16 15  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033792

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

> <INCHI_KEY>
DCAYPVUWAIABOU-UHFFFAOYSA-N

> <FORMULA>
C16H34

> <MOLECULAR_WEIGHT>
226.4412

> <EXACT_MASS>
226.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.34232798630839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecane

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
7.5768245426666665

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
75.4182

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033792
     RDKit          3D
Hexadecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.2628   -0.3029   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.6693   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    0.0604    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.9667    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.6834    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.4171   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.1982   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    0.9719    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.2410    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.0527    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    0.4614    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.6367    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -0.1811    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    0.1638   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7508    0.6015   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713   -0.4946   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255   -0.5370   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    0.1489   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -1.2978   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    1.2592   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603    1.4873   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.3559    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    0.9265    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -1.2986    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -1.9521    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.5817    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.1715    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    0.4273   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -1.3699   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.1372   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.0243   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.7255    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.8686   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    1.4291   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    2.0941    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.8681    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.1315    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.7320   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.3377    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.9705    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.5524    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.9748    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    0.7460    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -0.6370   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    1.0470   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906    1.5094    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    0.7930   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776   -1.4908   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671   -0.2714    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544   -0.5937   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.268   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.601   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   16                                                       
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0033792
HETATM    1  C1  UNL     1       6.263  -0.303  -1.722  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.044   0.669  -0.597  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.931   0.060   0.752  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.932  -0.967   1.033  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.489  -0.683   0.870  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.078  -0.417  -0.519  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.563  -0.198  -0.574  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.194   0.972   0.269  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.307   1.241   0.212  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.103   0.053   0.708  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.574   0.461   0.595  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.479  -0.637   1.059  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.911  -0.181   0.938  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.298   0.164  -0.460  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.751   0.601  -0.506  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.671  -0.495  -0.018  1.00  0.00           C  
HETATM   17  H1  UNL     1       7.326  -0.537  -1.907  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.802   0.149  -2.642  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.774  -1.298  -1.514  1.00  0.00           H  
HETATM   20  H4  UNL     1       7.064   1.259  -0.570  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.360   1.487  -0.845  1.00  0.00           H  
HETATM   22  H6  UNL     1       6.973  -0.356   0.988  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.833   0.927   1.490  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.069  -1.299   2.132  1.00  0.00           H  
HETATM   25  H9  UNL     1       5.171  -1.952   0.510  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.915  -1.582   1.245  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.219   0.172   1.565  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.516   0.427  -1.039  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.232  -1.370  -1.114  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.072  -1.137  -0.234  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.262  -0.024  -1.628  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.372   0.726   1.354  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.715   1.869  -0.069  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.641   1.429  -0.833  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.552   2.094   0.872  1.00  0.00           H  
HETATM   36  H20 UNL     1      -0.914  -0.868   0.133  1.00  0.00           H  
HETATM   37  H21 UNL     1      -0.811  -0.131   1.757  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.728   0.732  -0.455  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.710   1.338   1.260  1.00  0.00           H  
HETATM   40  H24 UNL     1      -3.231  -0.971   2.087  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.381  -1.552   0.416  1.00  0.00           H  
HETATM   42  H26 UNL     1      -5.539  -0.975   1.387  1.00  0.00           H  
HETATM   43  H27 UNL     1      -5.091   0.746   1.558  1.00  0.00           H  
HETATM   44  H28 UNL     1      -5.102  -0.637  -1.192  1.00  0.00           H  
HETATM   45  H29 UNL     1      -4.679   1.047  -0.785  1.00  0.00           H  
HETATM   46  H30 UNL     1      -6.891   1.509   0.099  1.00  0.00           H  
HETATM   47  H31 UNL     1      -7.005   0.793  -1.575  1.00  0.00           H  
HETATM   48  H32 UNL     1      -7.178  -1.491  -0.010  1.00  0.00           H  
HETATM   49  H33 UNL     1      -8.067  -0.271   1.004  1.00  0.00           H  
HETATM   50  H34 UNL     1      -8.554  -0.594  -0.704  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   48   49   50
END

HMDB0033792
     RDKit          3D
Hexadecane
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.2628   -0.3029   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.6693   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    0.0604    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.9667    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.6834    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.4171   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.1982   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    0.9719    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.2410    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.0527    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    0.4614    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.6367    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -0.1811    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    0.1638   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7508    0.6015   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713   -0.4946   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255   -0.5370   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    0.1489   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -1.2978   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    1.2592   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603    1.4873   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.3559    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    0.9265    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -1.2986    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -1.9521    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.5817    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.1715    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    0.4273   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -1.3699   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.1372   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.0243   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.7255    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.8686   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    1.4291   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    2.0941    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.8681    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.1315    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.7320   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.3377    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.9705    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.5524    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.9748    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    0.7460    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -0.6370   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    1.0470   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906    1.5094    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    0.7930   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776   -1.4908   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671   -0.2714    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544   -0.5937   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cetan	ChEBI
Cetane	ChEBI
CH3-[CH2]14-CH3	ChEBI
Hexadekan	ChEBI
N-Cetane	ChEBI
N-Hexadecane	ChEBI
Zetan	ChEBI
1,2-Epoxyhexadecane	HMDB
CNS	HMDB

Chemical Formula

C₁₆H₃₄

Average Molecular Weight

226.4412

Monoisotopic Molecular Weight

226.266051088

IUPAC Name

hexadecane

Traditional Name

cetane

CAS Registry Number

544-76-3

SMILES

CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

InChI Key

DCAYPVUWAIABOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:45296 )
Hydrocarbons (LMFA11000577 )
an alkane (CPD-8509 )

Ontology

Physiological effect

Organoleptic effect

Odor

Alkane

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033792)
Cell membrane (HMDB: HMDB0033792)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033792)

Source

Exogenous

Exogenous (HMDB: HMDB0033792)

Food

Food (HMDB: HMDB0033792)

Gourd

Cucumber (FooDB: FOOD00065)
Watermelon (FooDB: FOOD00052)

Herb and spice

Herb

Oilseed crop

Sunflower (FooDB: FOOD00086)

Spice

Allspice (FooDB: FOOD00287)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Pome

Asian pear (FooDB: FOOD00291)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Tea

Nut

Black walnut (FooDB: FOOD00093)

Endogenous

Plant

Plant (HMDB: HMDB0033792)
Cucurbitaceae (HMDB: HMDB0033792)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033792)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	18.17 °C	Not Available
Boiling Point	286.00 to 287.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	9.0e-07 mg/mL at 25 °C	Not Available
LogP	8.859 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	8.63	ALOGPS
logP	7.58	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	75.42 m³·mol⁻¹	ChemAxon
Polarizability	33.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.896	31661259
DarkChem	[M-H]-	160.591	31661259
DeepCCS	[M+H]+	163.028	30932474
DeepCCS	[M-H]-	159.571	30932474
DeepCCS	[M-2H]-	196.815	30932474
DeepCCS	[M+Na]+	172.477	30932474
AllCCS	[M+H]+	169.7	32859911
AllCCS	[M+H-H2O]+	166.3	32859911
AllCCS	[M+NH4]+	172.8	32859911
AllCCS	[M+Na]+	173.7	32859911
AllCCS	[M-H]-	167.6	32859911
AllCCS	[M+Na-2H]-	169.0	32859911
AllCCS	[M+HCOO]-	170.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexadecane	CCCCCCCCCCCCCCCC	1612.7	Standard polar	33892256
Hexadecane	CCCCCCCCCCCCCCCC	1602.2	Standard non polar	33892256
Hexadecane	CCCCCCCCCCCCCCCC	1603.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexadecane GC-MS (Non-derivatized)	splash10-000i-9300000000-7c0a904fd73b77e2d85b	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexadecane EI-B (Non-derivatized)	splash10-052f-9000000000-8393983fcf59dd400873	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexadecane EI-B (Non-derivatized)	splash10-052f-9000000000-2ba63d5e4e2ba2027b77	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexadecane EI-B (Non-derivatized)	splash10-0a4i-9000000000-b0449813985ea9c60d4f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexadecane CI-B (Non-derivatized)	splash10-004i-1190000000-d1910f019008f4335ef4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexadecane GC-MS (Non-derivatized)	splash10-000i-9300000000-7c0a904fd73b77e2d85b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexadecane GC-EI-TOF (Non-derivatized)	splash10-000j-9400000000-07019529b77dddb3eb59	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tf-8900000000-598cc0f357d4b2a07c66	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-ae8fda7f3222bbeedb07	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 10V, Positive-QTOF	splash10-004i-0090000000-1ff70e84008305660f6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 20V, Positive-QTOF	splash10-004i-6690000000-e55d43749a2a92dbc743	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 40V, Positive-QTOF	splash10-052f-9200000000-807d13cd8b095671a0fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 10V, Negative-QTOF	splash10-004i-0090000000-70a6619ab87189ca8387	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 20V, Negative-QTOF	splash10-004i-0090000000-36e8d1674a475c252a93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 40V, Negative-QTOF	splash10-056r-6940000000-52cbf625160bfe765673	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 10V, Positive-QTOF	splash10-004i-5290000000-95b5049afb89fee7340e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 20V, Positive-QTOF	splash10-0a4i-9200000000-fbdc60b6431601349537	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 40V, Positive-QTOF	splash10-052f-9000000000-ba3664fd28e21704547f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 10V, Negative-QTOF	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 20V, Negative-QTOF	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane 40V, Negative-QTOF	splash10-004i-2690000000-2416b2132fb1a6385969	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected and Quantified	0-222647.940 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24657864	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-105884.736 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Celiac disease	24657864	details

Associated Disorders and Diseases

Disease References

Celiac disease

Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hexadecane

METLIN ID

Not Available

PubChem Compound

11006

PDB ID

R16

ChEBI ID

45296

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1249651

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Peters RF, White AM: The relationship between cyclic adenosine 3', 5' - monophosphate and biochemical events in rat skin after the induction of epidermal hyperplasia using hexadecane. Br J Dermatol. 1978 Mar;98(3):301-14. [PubMed:205235 ]
Callaghan AV, Tierney M, Phelps CD, Young LY: Anaerobic biodegradation of n-hexadecane by a nitrate-reducing consortium. Appl Environ Microbiol. 2009 Mar;75(5):1339-44. doi: 10.1128/AEM.02491-08. Epub 2008 Dec 29. [PubMed:19114507 ]
Huguet J, Cartana J, Arola L, Alemany M: Alterations of energy metabolism induced by hexadecane in mice. Arch Int Physiol Biochim. 1989 Oct;97(5):333-40. [PubMed:2480087 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hexadecane (HMDB0033792)

MOL for HMDB0033792 (Hexadecane)

3D MOL for HMDB0033792 (Hexadecane)

3D SDF for HMDB0033792 (Hexadecane)

3D-SDF for HMDB0033792 (Hexadecane)

PDB for HMDB0033792 (Hexadecane)

3D PDB for HMDB0033792 (Hexadecane)

SMILES for HMDB0033792 (Hexadecane)

INCHI for HMDB0033792 (Hexadecane)

Structure for HMDB0033792 (Hexadecane)

3D Structure for HMDB0033792 (Hexadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra