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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:06:28 UTC

Update Date

2021-09-26 22:51:14 UTC

HMDB ID

HMDB0243889

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Hexadecene

Description

1-hexadecene, also known as 1-cetene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Based on a literature review a small amount of articles have been published on 1-hexadecene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hexadecene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hexadecene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0243889
     RDKit          3D
1-Hexadecene
 48 47  0  0  0  0  0  0  0  0999 V2000
    7.4984   -0.5014   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -0.3633   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -0.3893   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    0.9265   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.2958    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.5722    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.8139    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.3905    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.5745    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.1461    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.2785    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.1252    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    1.4789   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.2006   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -0.1721   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -1.1068   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -0.6293    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653   -0.4893   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -0.2365   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -1.2727   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -0.6043    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    1.7070   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.1003   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    1.3975    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    2.4015   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.6787   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1710    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.4699    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -0.7690    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -1.4947   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.4379    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -0.5702    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    0.4358    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.1804   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.1846    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.2435    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.8478    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    1.5797    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    1.6564    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.1273   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    2.6147   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    1.6251   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.8318   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810   -0.6273    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449   -0.0438   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.9971   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -1.3955   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.6959   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
M  END

  Mrv1652304272019012D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243889

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3

> <INCHI_KEY>
GQEZCXVZFLOKMC-UHFFFAOYSA-N

> <FORMULA>
C16H32

> <MOLECULAR_WEIGHT>
224.4253

> <EXACT_MASS>
224.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37948953464059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadec-1-ene

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
7.272836556333333

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
75.4623

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexadecene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243889
     RDKit          3D
1-Hexadecene
 48 47  0  0  0  0  0  0  0  0999 V2000
    7.4984   -0.5014   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -0.3633   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -0.3893   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    0.9265   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.2958    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.5722    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.8139    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.3905    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.5745    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.1461    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.2785    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.1252    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    1.4789   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.2006   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -0.1721   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -1.1068   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -0.6293    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653   -0.4893   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -0.2365   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -1.2727   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -0.6043    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    1.7070   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.1003   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    1.3975    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    2.4015   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.6787   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1710    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.4699    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -0.7690    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -1.4947   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.4379    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -0.5702    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    0.4358    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.1804   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.1846    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.2435    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.8478    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    1.5797    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    1.6564    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.1273   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    2.6147   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    1.6251   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.8318   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810   -0.6273    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449   -0.0438   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.9971   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -1.3955   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.6959   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.006   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.670   0.000   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    HMDB0243889
HETATM    1  C1  UNL     1       7.498  -0.501  -0.402  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.382  -0.363  -1.071  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.080  -0.389  -0.273  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.425   0.926  -0.517  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.185   1.296   0.154  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.918   0.572   0.027  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.826  -0.814   0.526  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.424  -1.391   0.298  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.584  -0.575   1.017  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.996  -1.146   0.843  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.973  -0.278   1.609  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.049   1.125   1.180  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.491   1.479  -0.179  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.860   1.201  -0.618  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.395  -0.172  -0.683  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.690  -1.107  -1.599  1.00  0.00           C  
HETATM   17  H1  UNL     1       7.495  -0.629   0.677  1.00  0.00           H  
HETATM   18  H2  UNL     1       8.465  -0.489  -0.934  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.377  -0.237  -2.136  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.527  -1.273  -0.693  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.328  -0.604   0.766  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.208   1.707  -0.213  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.383   1.100  -1.639  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.358   1.397   1.300  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.926   2.402  -0.086  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.478   0.679  -1.008  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.168   1.171   0.650  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.575  -1.470   0.093  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.016  -0.769   1.645  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.235  -1.495  -0.775  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.483  -2.438   0.712  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.372  -0.570   2.093  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.606   0.436   0.551  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.258  -1.180  -0.221  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.005  -2.185   1.230  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.567  -0.243   2.687  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.892  -0.848   1.710  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.023   1.580   1.382  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.722   1.656   1.923  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.764   1.127  -0.969  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.362   2.615  -0.260  1.00  0.00           H  
HETATM   42  H26 UNL     1      -4.958   1.625  -1.669  1.00  0.00           H  
HETATM   43  H27 UNL     1      -5.601   1.832  -0.042  1.00  0.00           H  
HETATM   44  H28 UNL     1      -5.681  -0.627   0.308  1.00  0.00           H  
HETATM   45  H29 UNL     1      -6.445  -0.044  -1.150  1.00  0.00           H  
HETATM   46  H30 UNL     1      -4.373  -1.997  -0.992  1.00  0.00           H  
HETATM   47  H31 UNL     1      -5.345  -1.395  -2.435  1.00  0.00           H  
HETATM   48  H32 UNL     1      -3.752  -0.696  -2.028  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   46   47   48
END

HMDB0243889
     RDKit          3D
1-Hexadecene
 48 47  0  0  0  0  0  0  0  0999 V2000
    7.4984   -0.5014   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -0.3633   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -0.3893   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    0.9265   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.2958    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.5722    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.8139    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.3905    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.5745    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.1461    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.2785    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.1252    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    1.4789   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.2006   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -0.1721   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -1.1068   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -0.6293    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653   -0.4893   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -0.2365   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -1.2727   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -0.6043    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    1.7070   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.1003   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    1.3975    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    2.4015   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.6787   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1710    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.4699    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -0.7690    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -1.4947   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -2.4379    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -0.5702    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    0.4358    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.1804   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -2.1846    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.2435    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.8478    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    1.5797    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    1.6564    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.1273   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    2.6147   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    1.6251   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.8318   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810   -0.6273    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449   -0.0438   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.9971   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -1.3955   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.6959   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Cetene	ChEBI
1-N-Hexadecene	ChEBI
alpha-Hexadecene	ChEBI
alpha-Hexadecylene	ChEBI
Cetene	ChEBI
Cetylene	ChEBI
Hexadecylene-1	ChEBI
N-Hexadec-1-ene	ChEBI
a-Hexadecene	Generator
Α-hexadecene	Generator
a-Hexadecylene	Generator
Α-hexadecylene	Generator

Chemical Formula

C₁₆H₃₂

Average Molecular Weight

224.4253

Monoisotopic Molecular Weight

224.250401024

IUPAC Name

hexadec-1-ene

Traditional Name

1-hexadecene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3

InChI Key

GQEZCXVZFLOKMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkene (CHEBI:77507 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0243889)

Food

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.11	ALOGPS
logP	7.27	ChemAxon
logS	-6.7	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	75.46 m³·mol⁻¹	ChemAxon
Polarizability	32.38 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
DeepCCS	[M+H]+	165.106	30932474
DeepCCS	[M-H]-	161.221	30932474
DeepCCS	[M-2H]-	198.751	30932474
DeepCCS	[M+Na]+	174.414	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.5	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	167.4	32859911
AllCCS	[M+Na-2H]-	169.0	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecene	CCCCCCCCCCCCCCC=C	1661.3	Standard polar	33892256
1-Hexadecene	CCCCCCCCCCCCCCC=C	1602.5	Standard non polar	33892256
1-Hexadecene	CCCCCCCCCCCCCCC=C	1590.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexadecene GC-MS (Non-derivatized) - 70eV, Positive	splash10-059m-9600000000-f902409e5958a942254a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexadecene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 10V, Positive-QTOF	splash10-004i-0190000000-683ff5811ec413f98955	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 20V, Positive-QTOF	splash10-056r-5890000000-58f47b1f43a66f46eb40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 40V, Positive-QTOF	splash10-052f-9300000000-b438bd1ced4beb5672d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 10V, Negative-QTOF	splash10-00di-0090000000-3140f1708d7d82f46293	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 20V, Negative-QTOF	splash10-00di-0090000000-43fa64b6b6598396c3fa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 40V, Negative-QTOF	splash10-0600-6940000000-e3363c9adec154d28aa7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 10V, Positive-QTOF	splash10-004i-9150000000-3c16765b1e95aaf2a562	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 20V, Positive-QTOF	splash10-0a4i-9000000000-0c687cb6dd97b72e77ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 40V, Positive-QTOF	splash10-052f-9000000000-00cb09efec388f8d1c75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 10V, Negative-QTOF	splash10-00di-0090000000-a96118f41a481ce2cc4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 20V, Negative-QTOF	splash10-00di-0090000000-a96118f41a481ce2cc4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecene 40V, Negative-QTOF	splash10-00di-2940000000-1686cae7666ad801e2a9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00035560

Chemspider ID

11889

KEGG Compound ID

Not Available

BioCyc ID

CPD-14228

BiGG ID

Not Available

Wikipedia Link

1-Hexadecene

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

77507

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1154411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Hexadecene (HMDB0243889)

MOL for HMDB0243889 (1-Hexadecene)

3D MOL for HMDB0243889 (1-Hexadecene)

3D SDF for HMDB0243889 (1-Hexadecene)

3D-SDF for HMDB0243889 (1-Hexadecene)

PDB for HMDB0243889 (1-Hexadecene)

3D PDB for HMDB0243889 (1-Hexadecene)

SMILES for HMDB0243889 (1-Hexadecene)

INCHI for HMDB0243889 (1-Hexadecene)

Structure for HMDB0243889 (1-Hexadecene)

3D Structure for HMDB0243889 (1-Hexadecene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra