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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:14 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061820

Secondary Accession Numbers

HMDB61820

Metabolite Identification

Common Name

(Z)-3-Dodecene

Description

(Z)-3-Dodecene 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 (Z)-3-Dodecene is possibly neutral.

Structure

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

HMDB0061820
     RDKit          3D
(Z)-3-Dodecene
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5060    2.1207    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    0.6137    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    0.2714   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.4962   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -1.1220   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.6083   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.2374    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.7847    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.1617   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.7038   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    0.7808    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    1.1132    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.6264   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    2.2563    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    2.5452   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.0560    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    0.3898    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    0.6821   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.6891   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -2.2294   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.7967    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.8618   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.4885    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -2.3576    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.8735    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.3111    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.2658    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -2.2416   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.6429   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -1.1706    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -1.0079   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.1385    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.3509   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    2.1950    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    0.8158   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    0.4953    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HMDB0061820
     RDKit          3D
(Z)-3-Dodecene
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5060    2.1207    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    0.6137    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    0.2714   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.4962   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -1.1220   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.6083   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.2374    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.7847    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.1617   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.7038   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    0.7808    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    1.1132    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.6264   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    2.2563    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    2.5452   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.0560    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    0.3898    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    0.6821   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.6891   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -2.2294   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.7967    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.8618   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.4885    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -2.3576    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.8735    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.3111    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.2658    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -2.2416   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.6429   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -1.1706    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -1.0079   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.1385    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.3509   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    2.1950    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    0.8158   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    0.4953    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       3.382  -7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.382  -5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.716  -4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.716  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.382  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.619  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.048  -3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.715  -2.667   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       6.049  -5.747   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       6.049  -2.667   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7   13                                                  
CONECT    6    4    8                                                       
CONECT    7    5    9   14                                                  
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    5                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0061820
HETATM    1  C1  UNL     1      -4.506   2.121   0.435  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.519   0.614   0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.893   0.271  -1.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.846  -0.496  -1.258  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.160  -1.122  -0.112  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.703  -0.608  -0.142  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.007  -1.237   1.020  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.439  -0.785   1.071  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.173  -1.162  -0.169  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.615  -0.704  -0.097  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.736   0.781   0.059  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.218   1.113   0.118  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.376   2.626  -0.013  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.486   2.256   1.521  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.604   2.545  -0.079  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.224   0.056   1.059  1.00  0.00           H  
HETATM   17  H5  UNL     1      -5.642   0.390   0.085  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.317   0.682  -2.040  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.451  -0.689  -2.292  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.156  -2.229  -0.165  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.538  -0.797   0.858  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.253  -0.862  -1.120  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.741   0.489   0.012  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.072  -2.358   0.971  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.527  -0.874   1.946  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.455   0.311   1.175  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.949  -1.266   1.930  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.147  -2.242  -0.397  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.752  -0.643  -1.075  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.072  -1.171   0.803  1.00  0.00           H  
HETATM   31  H19 UNL     1       4.195  -1.008  -0.978  1.00  0.00           H  
HETATM   32  H20 UNL     1       3.315   1.139   1.041  1.00  0.00           H  
HETATM   33  H21 UNL     1       3.299   1.351  -0.773  1.00  0.00           H  
HETATM   34  H22 UNL     1       5.356   2.195   0.288  1.00  0.00           H  
HETATM   35  H23 UNL     1       5.645   0.816  -0.873  1.00  0.00           H  
HETATM   36  H24 UNL     1       5.641   0.495   0.942  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   34   35   36
END

HMDB0061820
     RDKit          3D
(Z)-3-Dodecene
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.5060    2.1207    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    0.6137    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    0.2714   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.4962   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -1.1220   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -0.6083   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -1.2374    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.7847    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.1617   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -0.7038   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    0.7808    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    1.1132    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762    2.6264   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    2.2563    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    2.5452   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.0560    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    0.3898    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    0.6821   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.6891   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -2.2294   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -0.7967    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -0.8618   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.4885    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -2.3576    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.8735    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.3111    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -1.2658    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -2.2416   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.6429   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -1.1706    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -1.0079   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.1385    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.3509   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    2.1950    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    0.8158   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    0.4953    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₄

Average Molecular Weight

168.319

Monoisotopic Molecular Weight

168.187800768

IUPAC Name

(3Z)-dodec-3-ene

Traditional Name

(3Z)-dodec-3-ene

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])CCCCCCCC

InChI Identifier

InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5-

InChI Key

WLTSXAIICPDFKI-ALCCZGGFSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061820)

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
Water Solubility	0.00037 g/L	ALOGPS
logP	6.28	ALOGPS
logP	5.44	ChemAxon
logS	-5.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.13 m³·mol⁻¹	ChemAxon
Polarizability	23.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.207	31661259
DarkChem	[M-H]-	142.491	31661259
DeepCCS	[M+H]+	153.024	30932474
DeepCCS	[M-H]-	150.666	30932474
DeepCCS	[M-2H]-	185.029	30932474
DeepCCS	[M+Na]+	159.723	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	151.1	32859911
AllCCS	[M+Na-2H]-	153.0	32859911
AllCCS	[M+HCOO]-	155.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.96 minutes	32390414
Predicted by Siyang on May 30, 2022	22.8183 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2681.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	783.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	298.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	554.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1006.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	884.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2053.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	671.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1823.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	776.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	708.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	646.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-3-Dodecene	[H]\C(CC)=C(/[H])CCCCCCCC	1369.9	Standard polar	33892256
(Z)-3-Dodecene	[H]\C(CC)=C(/[H])CCCCCCCC	1202.1	Standard non polar	33892256
(Z)-3-Dodecene	[H]\C(CC)=C(/[H])CCCCCCCC	1215.6	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 - (Z)-3-Dodecene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9300000000-39ed744ad3d971abd0fa	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-3-Dodecene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-3-Dodecene 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 - (Z)-3-Dodecene 10V, Positive-QTOF	splash10-014i-0900000000-94b2eadd8df4f52fc8e2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 20V, Positive-QTOF	splash10-014i-4900000000-99a9edf82aef26cccd40	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 40V, Positive-QTOF	splash10-052f-9000000000-50a5eaf1a6b898bbc1e1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 10V, Negative-QTOF	splash10-014i-0900000000-78d77b5c674605ab25fb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 20V, Negative-QTOF	splash10-014i-0900000000-065288fbe79f5ba161f3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 40V, Negative-QTOF	splash10-014i-8900000000-9261fe162ff877db3a65	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 10V, Positive-QTOF	splash10-05n0-9100000000-ac1eb5fd8776a41ddfe1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 20V, Positive-QTOF	splash10-0a4r-9000000000-56fac36c910cc7b3571b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 40V, Positive-QTOF	splash10-052f-9000000000-9c72595a9290fb438ef6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 10V, Negative-QTOF	splash10-014i-0900000000-63916477fa16a995df3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 20V, Negative-QTOF	splash10-014i-0900000000-63916477fa16a995df3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-Dodecene 40V, Negative-QTOF	splash10-016r-8900000000-0d78bb2a877a1bc8b795	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364450

PDB ID

Not Available

ChEBI ID

88590

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Filipiak W, Sponring A, Baur MM, Filipiak A, Ager C, Wiesenhofer H, Nagl M, Troppmair J, Amann A: Molecular analysis of volatile metabolites released specifically by Staphylococcus aureus and Pseudomonas aeruginosa. BMC Microbiol. 2012 Jun 20;12:113. doi: 10.1186/1471-2180-12-113. [PubMed:22716902 ]

Showing metabocard for (Z)-3-Dodecene (HMDB0061820)

MOL for HMDB0061820 ((Z)-3-Dodecene)

3D MOL for HMDB0061820 ((Z)-3-Dodecene)

3D SDF for HMDB0061820 ((Z)-3-Dodecene)

3D-SDF for HMDB0061820 ((Z)-3-Dodecene)

PDB for HMDB0061820 ((Z)-3-Dodecene)

3D PDB for HMDB0061820 ((Z)-3-Dodecene)

SMILES for HMDB0061820 ((Z)-3-Dodecene)

INCHI for HMDB0061820 ((Z)-3-Dodecene)

Structure for HMDB0061820 ((Z)-3-Dodecene)

3D Structure for HMDB0061820 ((Z)-3-Dodecene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra