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Showing metabocard for 1-Tridecene (HMDB0030930)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:39:54 UTC
Update Date2022-03-07 02:52:45 UTC
HMDB IDHMDB0030930
Secondary Accession Numbers
  • HMDB30930
Metabolite Identification
Common Name1-Tridecene
Description1-Tridecene, also known as N-tridec-1-ene, 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. Thus, 1-tridecene is considered to be a hydrocarbon. 1-Tridecene has been detected, but not quantified in, several different foods, such as cauliflowers (Brassica oleracea var. botrytis), fats and oils, fruits, milk and milk products, and nuts. This could make 1-tridecene a potential biomarker for the consumption of these foods. 1-Tridecene, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. Based on a literature review very few articles have been published on 1-Tridecene.
Structure
Data?1563862059
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030930 (1-Tridecene)


  Mrv1652304272019012D          

 13 12  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
    8.5739    0.0000    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
    7.8593    0.4125    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
    7.1449    0.0000    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
    6.4304    0.4125    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
    5.7159    0.0000    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
    5.0014    0.4125    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
  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 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030930 (1-Tridecene)

HMDB0030930
     RDKit          3D
1-Tridecene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.4109    1.1362   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.7117   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.9079    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -0.4207    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.2049    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.5134    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.2537    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.4179    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -0.2086    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.6145   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.1250   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.1204   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    1.1255   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.9705   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    1.6493   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.1883   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    1.5529    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.5007    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -1.0166    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.3100    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -2.2075    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -1.4089   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.5014   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1033   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.4068    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.2184    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.4497    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.8332    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.4562    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.1322    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    0.0721   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.5709   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.9770   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -1.4807   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.1545    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -0.5898   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    1.0077   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.5206   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.9138   -1.0794 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
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END
Download

3D SDF for HMDB0030930 (1-Tridecene)


  Mrv1652304272019012D          

 13 12  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
    8.5739    0.0000    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
    7.8593    0.4125    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
    7.1449    0.0000    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
    6.4304    0.4125    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
    5.7159    0.0000    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
    5.0014    0.4125    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
  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 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030930

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3

> <INCHI_KEY>
VQOXUMQBYILCKR-UHFFFAOYSA-N

> <FORMULA>
C13H26

> <MOLECULAR_WEIGHT>
182.3455

> <EXACT_MASS>
182.203450832

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.994514844325728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tridec-1-ene

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
5.939130561333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
61.659299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-tridecene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030930 (1-Tridecene)

HMDB0030930
     RDKit          3D
1-Tridecene
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.4109    1.1362   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.7117   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.9079    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -0.4207    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.2049    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.5134    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.2537    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.4179    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -0.2086    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.6145   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.1250   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.1204   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    1.1255   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.9705   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    1.6493   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.1883   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    1.5529    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.5007    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -1.0166    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.3100    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -2.2075    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -1.4089   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.5014   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1033   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.4068    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.2184    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.4497    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.8332    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.4562    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.1322    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    0.0721   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.5709   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.9770   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -1.4807   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.1545    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -0.5898   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    1.0077   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.5206   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.9138   -1.0794 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
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END
Download

PDB for HMDB0030930 (1-Tridecene)

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      16.005   0.000   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      14.671   0.770   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      13.337   0.000   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      12.003   0.770   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      10.670   0.000   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       9.336   0.770   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
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   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0030930 (1-Tridecene)

COMPND    HMDB0030930
HETATM    1  C1  UNL     1       5.411   1.136  -1.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.214   0.712  -0.815  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.645   0.908   0.545  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.359  -0.421   1.172  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.387  -1.205   0.365  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.030  -0.513   0.190  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.378  -0.254   1.483  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.908   0.418   1.508  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.127  -0.209   0.991  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.103  -0.614  -0.427  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.497  -1.125  -0.821  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.573  -0.120  -0.678  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.360   1.126  -1.506  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.775   0.970  -2.155  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.018   1.649  -0.446  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.594   0.188  -1.561  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.752   1.553   0.455  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.389   1.501   1.131  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.309  -1.017   1.271  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.029  -0.310   2.245  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.245  -2.208   0.836  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.774  -1.409  -0.648  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.214   0.501  -0.288  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.528  -1.103  -0.560  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.097   0.407   2.081  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.257  -1.218   2.080  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.740   1.450   0.989  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.114   0.833   2.578  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.044   0.456   1.214  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.421  -1.132   1.605  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.669   0.072  -1.152  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.463  -1.571  -0.486  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.692  -1.977  -0.140  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.392  -1.481  -1.863  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.796   0.154   0.364  1.00  0.00           H  
HETATM   36  H23 UNL     1      -5.513  -0.590  -1.102  1.00  0.00           H  
HETATM   37  H24 UNL     1      -4.631   1.008  -2.555  1.00  0.00           H  
HETATM   38  H25 UNL     1      -3.337   1.521  -1.430  1.00  0.00           H  
HETATM   39  H26 UNL     1      -5.029   1.914  -1.079  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   37   38   39
END
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SMILES for HMDB0030930 (1-Tridecene)

CCCCCCCCCCCC=C
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INCHI for HMDB0030930 (1-Tridecene)

InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Tridec-1-eneMeSH
TrideceneMeSH
1-TridecyleneHMDB
alpha-TrideceneHMDB
Tridec-1-eneHMDB
Tridecene-1HMDB
TridecyleneHMDB
Chemical FormulaC13H26
Average Molecular Weight182.3455
Monoisotopic Molecular Weight182.203450832
IUPAC Nametridec-1-ene
Traditional Name1-tridecene
CAS Registry Number2437-56-1
SMILES
CCCCCCCCCCCC=C
InChI Identifier
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3
InChI KeyVQOXUMQBYILCKR-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-13 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.037 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP6.89ALOGPS
logP5.94ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity61.66 m³·mol⁻¹ChemAxon
Polarizability25.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.08231661259
DarkChem[M-H]-146.02631661259
DeepCCS[M+H]+154.72230932474
DeepCCS[M-H]-151.99730932474
DeepCCS[M-2H]-188.68830932474
DeepCCS[M+Na]+164.13330932474
AllCCS[M+H]+153.232859911
AllCCS[M+H-H2O]+149.432859911
AllCCS[M+NH4]+156.732859911
AllCCS[M+Na]+157.732859911
AllCCS[M-H]-154.932859911
AllCCS[M+Na-2H]-156.632859911
AllCCS[M+HCOO]-158.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-TrideceneCCCCCCCCCCCC=C1365.0Standard polar33892256
1-TrideceneCCCCCCCCCCCC=C1292.1Standard non polar33892256
1-TrideceneCCCCCCCCCCCC=C1285.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Tridecene CI-B (Non-derivatized)splash10-01wk-9400000000-2ba0ec20f0b2ccfde7b02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Tridecene CI-B (Non-derivatized)splash10-01wk-9400000000-2ba0ec20f0b2ccfde7b02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tridecene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-c1ff8e2ebb83cb19e6f22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tridecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 10V, Positive-QTOFsplash10-001i-0900000000-c37c5b91006572c12daa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 20V, Positive-QTOFsplash10-001i-4900000000-d68d3f6649eaa1194c152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 40V, Positive-QTOFsplash10-052f-9100000000-a2a78644250de2e57e1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 10V, Negative-QTOFsplash10-001i-0900000000-08fab17480f0a8f153f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 20V, Negative-QTOFsplash10-001i-0900000000-ac7e1ae306de922873bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 40V, Negative-QTOFsplash10-00lr-7900000000-a839e096706dfbdb7e6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 10V, Positive-QTOFsplash10-0ac4-9100000000-2c95ad35121d55cee2cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 20V, Positive-QTOFsplash10-0a4i-9000000000-14d2ecaa2c7cb0e4a4e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 40V, Positive-QTOFsplash10-052f-9000000000-eb28f0f20627404c83cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 10V, Negative-QTOFsplash10-001i-0900000000-a403d3b5ba70bb1e7cd42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 20V, Negative-QTOFsplash10-001i-0900000000-a403d3b5ba70bb1e7cd42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene 40V, Negative-QTOFsplash10-010r-6900000000-1ddc63fec10823fa50322021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002899
KNApSAcK IDC00058045
Chemspider ID16180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17095
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1156891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .