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Showing metabocard for trans-2-trans-4-Nonadiene (HMDB0032537)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:20 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032537
Secondary Accession Numbers
  • HMDB32537
Metabolite Identification
Common Nametrans-2-trans-4-Nonadiene
Descriptiontrans-2-trans-4-Nonadiene, also known as (2E,4E)-2,4-nonadiene or (e,Z)-5,7-dodecadiene, belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. Based on a literature review a significant number of articles have been published on trans-2-trans-4-Nonadiene.
Structure
Data?1563862273
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032537 (trans-2-trans-4-Nonadiene)


  Mrv0541 05061306332D          

 12 11  0  0  0  0            999 V2000
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    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
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032537 (trans-2-trans-4-Nonadiene)

HMDB0032537
     RDKit          3D
trans-2-trans-4-Nonadiene
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.5442    1.7248    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    0.9610   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    0.0879   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -1.0313   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -0.6375   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.9174   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -0.5296   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.8198   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -0.4722   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.2688    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    0.6178    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -0.6143    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.7411    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.2815    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    1.9865   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    1.6974   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    0.3789    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.7477   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.3034   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -1.8238   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -1.5838   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.1255    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -1.4408   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.0034    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.3468   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.4195   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    0.1460   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.2138    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.3081    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    1.2355    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    1.2213    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990   -0.7815    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185   -0.5789    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -1.4820    1.6160 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
Download

3D SDF for HMDB0032537 (trans-2-trans-4-Nonadiene)


  Mrv0541 05061306332D          

 12 11  0  0  0  0            999 V2000
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    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
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032537

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C\C=C\CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h9-12H,3-8H2,1-2H3/b11-9+,12-10+

> <INCHI_KEY>
ZARLDNIZTZBEDV-WGDLNXRISA-N

> <FORMULA>
C12H22

> <MOLECULAR_WEIGHT>
166.3031

> <EXACT_MASS>
166.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.67448116688425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,7E)-dodeca-5,7-diene

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.074706569333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
59.247400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,7E)-dodeca-5,7-diene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032537 (trans-2-trans-4-Nonadiene)

HMDB0032537
     RDKit          3D
trans-2-trans-4-Nonadiene
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.5442    1.7248    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    0.9610   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    0.0879   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -1.0313   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -0.6375   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.9174   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -0.5296   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.8198   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -0.4722   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.2688    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    0.6178    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -0.6143    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.7411    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.2815    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    1.9865   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    1.6974   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    0.3789    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.7477   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.3034   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -1.8238   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -1.5838   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.1255    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -1.4408   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.0034    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.3468   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.4195   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    0.1460   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    1.2138    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.3081    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    1.2355    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    1.2213    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990   -0.7815    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185   -0.5789    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297   -1.4820    1.6160 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
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PDB for HMDB0032537 (trans-2-trans-4-Nonadiene)

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      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   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   12                                                       
CONECT   12   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0032537 (trans-2-trans-4-Nonadiene)

COMPND    HMDB0032537
HETATM    1  C1  UNL     1       3.544   1.725   0.547  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.570   0.961  -0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.103   0.088  -1.304  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.190  -1.031  -0.985  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.898  -0.638  -0.387  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.733  -0.917  -0.988  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.541  -0.530  -0.398  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.671  -0.820  -1.014  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.004  -0.472  -0.502  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.905   0.269   0.838  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.284   0.618   1.349  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.133  -0.614   1.565  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.001   2.741   0.797  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.366   1.282   1.549  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.634   1.986  -0.006  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.286   1.697  -0.664  1.00  0.00           H  
HETATM   17  H5  UNL     1       5.169   0.379   0.543  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.657   0.748  -2.104  1.00  0.00           H  
HETATM   19  H7  UNL     1       5.039  -0.303  -1.816  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.699  -1.824  -0.359  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.023  -1.584  -1.963  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.788  -0.125   0.555  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.773  -1.441  -1.925  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.595  -0.003   0.543  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.606  -1.347  -1.956  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.540  -1.420  -0.286  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.542   0.146  -1.238  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.369   1.214   0.644  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.332  -0.308   1.567  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.235   1.235   2.244  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.772   1.221   0.556  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.799  -0.782   0.696  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.718  -0.579   2.488  1.00  0.00           H  
HETATM   34  H22 UNL     1      -4.430  -1.482   1.616  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6   22
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   32   33   34
END
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SMILES for HMDB0032537 (trans-2-trans-4-Nonadiene)

CCCC\C=C\C=C\CCCC
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INCHI for HMDB0032537 (trans-2-trans-4-Nonadiene)

InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h9-12H,3-8H2,1-2H3/b11-9+,12-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E,4E)-2,4-NonadieneHMDB
(e,e) - 2,4-NonadieneHMDB
(e,Z)-5,7-DodecadieneHMDB
trans-2,trans-4-NonadieneHMDB
Chemical FormulaC12H22
Average Molecular Weight166.3031
Monoisotopic Molecular Weight166.172150704
IUPAC Name(5E,7E)-dodeca-5,7-diene
Traditional Name(5E,7E)-dodeca-5,7-diene
CAS Registry Number56700-78-8
SMILES
CCCC\C=C\C=C\CCCC
InChI Identifier
InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h9-12H,3-8H2,1-2H3/b11-9+,12-10+
InChI KeyZARLDNIZTZBEDV-WGDLNXRISA-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 locationSource
ProcessNot Available
RoleNot Available
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 Solubility0.00088 g/LALOGPS
logP6.02ALOGPS
logP5.07ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.25 m³·mol⁻¹ChemAxon
Polarizability23.67 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]+144.96731661259
DarkChem[M-H]-144.16331661259
DeepCCS[M+H]+145.15330932474
DeepCCS[M-H]-142.02830932474
DeepCCS[M-2H]-178.98330932474
DeepCCS[M+Na]+154.40430932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+141.432859911
AllCCS[M+NH4]+149.132859911
AllCCS[M+Na]+150.132859911
AllCCS[M-H]-149.532859911
AllCCS[M+Na-2H]-151.332859911
AllCCS[M+HCOO]-153.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.42 minutes32390414
Predicted by Siyang on May 30, 202224.5307 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.06 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2729.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid845.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid331.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid630.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid552.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1083.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid766.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)151.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2166.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid738.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1810.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid825.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid611.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate672.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA715.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-2-trans-4-NonadieneCCCC\C=C\C=C\CCCC1336.3Standard polar33892256
trans-2-trans-4-NonadieneCCCC\C=C\C=C\CCCC1248.7Standard non polar33892256
trans-2-trans-4-NonadieneCCCC\C=C\C=C\CCCC1228.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-trans-4-Nonadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9400000000-4583c3946ad3d04ab58d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-trans-4-Nonadiene 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 - trans-2-trans-4-Nonadiene 10V, Positive-QTOFsplash10-014i-1900000000-d82b5f8efa0f16dee0542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 20V, Positive-QTOFsplash10-014i-9800000000-fcb6c1254e9f716ca5982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 40V, Positive-QTOFsplash10-052f-9100000000-60f5df6a28e1e9ca2c892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 10V, Negative-QTOFsplash10-014i-0900000000-c851b76e14d0a686f44b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 20V, Negative-QTOFsplash10-014i-0900000000-2f450f44a5f034e41f332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 40V, Negative-QTOFsplash10-014i-9700000000-1ba32ab80939c71e146d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 10V, Negative-QTOFsplash10-014i-0900000000-580765fd93e8138963502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 20V, Negative-QTOFsplash10-014i-1900000000-667f4efc4cf2cf4e930b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 40V, Negative-QTOFsplash10-014l-9300000000-6bdba4cea4d92e5cb4562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 10V, Positive-QTOFsplash10-0a4j-9000000000-e875d1c5bdf1693b10512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 20V, Positive-QTOFsplash10-0aor-9000000000-ced282ac4eb259131f582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-trans-4-Nonadiene 40V, Positive-QTOFsplash10-0aou-9000000000-6f5ed4a70d13c60adaa72021-09-24Wishart 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 IDFDB010407
KNApSAcK IDNot Available
Chemspider ID4513481
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5358327
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. (). EAFUS: Everything Added to Food in the United States.. .