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Showing metabocard for (Z)-1,5-Tridecadiene (HMDB0041081)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:43:37 UTC
Update Date2022-03-07 02:56:52 UTC
HMDB IDHMDB0041081
Secondary Accession Numbers
  • HMDB41081
Metabolite Identification
Common Name(Z)-1,5-Tridecadiene
Description(Z)-1,5-Tridecadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds (Z)-1,5-Tridecadiene has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (Z)-1,5-tridecadiene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-1,5-Tridecadiene.
Structure
Data?1563863621
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041081 ((Z)-1,5-Tridecadiene)


  Mrv0541 05061312222D          

 13 12  0  0  0  0            999 V2000
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041081 ((Z)-1,5-Tridecadiene)

HMDB0041081
     RDKit          3D
(Z)-1,5-Tridecadiene
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.1526   -1.3440   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.0679   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.7408   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    1.8871   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    1.4096    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    1.6915    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    1.2031    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    0.3249    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -0.8673    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -1.8138    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -1.4670   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.3401   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.2533   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -1.8046   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -1.8929    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    0.4500   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.1286   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    1.1542   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    2.4436   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    2.5447   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    0.8080    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    2.3018   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    2.0834    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.6838    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    0.9339    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.0239    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.5230   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -1.4409    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -2.1424    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -2.8053    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.2880   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.4008   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -0.3426    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    0.6156   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.7128   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -1.0701   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.2293   -2.3908 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  2  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
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
M  END
Download

3D SDF for HMDB0041081 ((Z)-1,5-Tridecadiene)


  Mrv0541 05061312222D          

 13 12  0  0  0  0            999 V2000
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041081

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,9,11H,1,4-8,10,12-13H2,2H3/b11-9+

> <INCHI_KEY>
ODMNOSMBBUQPGW-PKNBQFBNSA-N

> <FORMULA>
C13H24

> <MOLECULAR_WEIGHT>
180.3297

> <EXACT_MASS>
180.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.973879108739766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-trideca-1,5-diene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
5.5772089046666675

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.7759

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-trideca-1,5-diene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041081 ((Z)-1,5-Tridecadiene)

HMDB0041081
     RDKit          3D
(Z)-1,5-Tridecadiene
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.1526   -1.3440   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.0679   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.7408   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    1.8871   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    1.4096    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    1.6915    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    1.2031    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    0.3249    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -0.8673    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -1.8138    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -1.4670   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.3401   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.2533   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -1.8046   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -1.8929    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    0.4500   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.1286   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    1.1542   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    2.4436   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    2.5447   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    0.8080    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    2.3018   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    2.0834    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.6838    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    0.9339    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.0239    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.5230   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -1.4409    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -2.1424    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -2.8053    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.2880   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.4008   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -0.3426    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    0.6156   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.7128   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -1.0701   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.2293   -2.3908 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  2  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
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
M  END
Download

PDB for HMDB0041081 ((Z)-1,5-Tridecadiene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.957   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.955   2.667   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 HMDB0041081 ((Z)-1,5-Tridecadiene)

COMPND    HMDB0041081
HETATM    1  C1  UNL     1      -4.153  -1.344  -0.539  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.382  -0.068  -0.779  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.435   0.741  -1.595  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.915   1.887  -0.758  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.202   1.410   0.455  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.919   1.692   0.703  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.223   1.203   1.923  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.974   0.325   1.577  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.603  -0.867   0.802  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.660  -1.814   0.404  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.715  -1.467  -0.555  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.620  -0.340  -0.296  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.713  -0.253  -1.384  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.271  -1.805  -0.938  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.859  -1.893   0.054  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.255   0.450  -0.402  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.589   0.129  -1.945  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.025   1.154  -2.437  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.820   2.444  -0.386  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.310   2.545  -1.383  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.746   0.808   1.167  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.418   2.302  -0.048  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.175   2.083   2.470  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.954   0.684   2.560  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.765   0.934   1.184  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.337  -0.024   2.602  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.111  -0.523  -0.178  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.239  -1.441   1.292  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.212  -2.142   1.358  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.189  -2.805   0.074  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.213  -1.288  -1.569  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.350  -2.401  -0.767  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.099  -0.343   0.675  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.030   0.616  -0.458  1.00  0.00           H  
HETATM   35  H22 UNL     1       5.231   0.713  -1.226  1.00  0.00           H  
HETATM   36  H23 UNL     1       5.451  -1.070  -1.243  1.00  0.00           H  
HETATM   37  H24 UNL     1       4.266  -0.229  -2.391  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    6   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   35   36   37
END
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SMILES for HMDB0041081 ((Z)-1,5-Tridecadiene)

CCCCCCC\C=C\CCC=C
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INCHI for HMDB0041081 ((Z)-1,5-Tridecadiene)

InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,9,11H,1,4-8,10,12-13H2,2H3/b11-9+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H24
Average Molecular Weight180.3297
Monoisotopic Molecular Weight180.187800768
IUPAC Name(5E)-trideca-1,5-diene
Traditional Name(5E)-trideca-1,5-diene
CAS Registry Number84348-07-2
SMILES
CCCCCCC\C=C\CCC=C
InChI Identifier
InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,9,11H,1,4-8,10,12-13H2,2H3/b11-9+
InChI KeyODMNOSMBBUQPGW-PKNBQFBNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkadienes
Alternative Parents
Substituents
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0004 g/LALOGPS
logP6.45ALOGPS
logP5.58ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity62.78 m³·mol⁻¹ChemAxon
Polarizability24.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.75531661259
DarkChem[M-H]-147.07131661259
DeepCCS[M+H]+152.95230932474
DeepCCS[M-H]-149.57430932474
DeepCCS[M-2H]-187.11630932474
DeepCCS[M+Na]+162.38130932474
AllCCS[M+H]+150.932859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+154.532859911
AllCCS[M+Na]+155.532859911
AllCCS[M-H]-153.632859911
AllCCS[M+Na-2H]-155.232859911
AllCCS[M+HCOO]-157.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-1,5-TridecadieneCCCCCCC\C=C\CCC=C1395.6Standard polar33892256
(Z)-1,5-TridecadieneCCCCCCC\C=C\CCC=C1261.9Standard non polar33892256
(Z)-1,5-TridecadieneCCCCCCC\C=C\CCC=C1256.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1,5-Tridecadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-052k-9200000000-0d225770e17b59513a5f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1,5-Tridecadiene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1,5-Tridecadiene 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 - (Z)-1,5-Tridecadiene 10V, Positive-QTOFsplash10-001i-0900000000-462f2ccc83154ca8501c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 20V, Positive-QTOFsplash10-001i-6900000000-eb345bb8b578cc6b55152017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 40V, Positive-QTOFsplash10-052f-9000000000-de7b26385f9be5c14ab72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 10V, Negative-QTOFsplash10-004i-0900000000-e646c6a46c155003d35f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 20V, Negative-QTOFsplash10-004i-0900000000-42aa5d0f8351f51166d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 40V, Negative-QTOFsplash10-056r-6900000000-41449e28784461bbd4e82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 10V, Positive-QTOFsplash10-0a5a-9200000000-cd8b2123a84d80a80bf12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 20V, Positive-QTOFsplash10-0aor-9000000000-8588c313778d65a77b452021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 40V, Positive-QTOFsplash10-0aou-9000000000-ca3f73d6087f37ba83812021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 10V, Negative-QTOFsplash10-004i-0900000000-7ac7d6074fdcb24b7eee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 20V, Negative-QTOFsplash10-004i-0900000000-7ac7d6074fdcb24b7eee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Tridecadiene 40V, Negative-QTOFsplash10-01dl-9800000000-009cac36ed811510d9fb2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020957
KNApSAcK IDNot Available
Chemspider ID30777533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12793708
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .