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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:47:44 UTC

Update Date

2021-09-24 09:47:44 UTC

HMDB ID

HMDB0304440

Secondary Accession Numbers

None

Metabolite Identification

Common Name

norspermine

Description

Norspermine, also known as 1,5,9,13-tetraazatridecane or 3,3,3-tet, is a member of the class of compounds known as dialkylamines. Dialkylamines are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Norspermine is slightly soluble (in water) and a very strong basic compound (based on its pKa). Norspermine can be found in a number of food items such as sunflower, oat, saskatoon berry, and garden tomato (variety), which makes norspermine a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304440
     RDKit          3D
norspermine
 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4722    1.7945   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.2408    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -0.0506    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.1081    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -1.4434    0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -2.4819    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -2.1506   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.0128   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.3242   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.3279   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    0.9842    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.0147    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    2.2374   -0.8499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.2473   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    2.8102   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    1.0843    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    1.9976    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.4078    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.1887    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -2.0142    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.7668   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.6583    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -3.3735    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -2.7870    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -3.0409   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.8586   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.8165   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.1492   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.3738    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.1189   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.6328    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.3545   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    0.9228    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    2.9951    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.6410    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.2551   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854    3.1295   -0.9324 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  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
  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
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 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
 13 36  1  0
 13 37  1  0
M  END

HMDB0304440
     RDKit          3D
norspermine
 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4722    1.7945   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.2408    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -0.0506    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.1081    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -1.4434    0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -2.4819    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -2.1506   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.0128   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.3242   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.3279   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    0.9842    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.0147    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    2.2374   -0.8499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.2473   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    2.8102   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    1.0843    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    1.9976    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.4078    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.1887    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -2.0142    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.7668   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.6583    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -3.3735    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -2.7870    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -3.0409   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.8586   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.8165   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.1492   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.3738    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.1189   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.6328    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.3545   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    0.9228    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    2.9951    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.6410    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.2551   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854    3.1295   -0.9324 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  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
  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
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 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
 13 36  1  0
 13 37  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    4    6                                                       
CONECT    2    5    7                                                       
CONECT    3    8    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    1   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   12                                                       
CONECT    9    3   13                                                       
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6    8                                                       
CONECT   13    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0304440
HETATM    1  N1  UNL     1       2.472   1.794  -0.313  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.830   1.241   0.962  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.615  -0.051   0.815  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.829  -1.108   0.083  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.619  -1.443   0.762  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.860  -2.482   0.129  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.227  -2.151  -1.167  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.764  -1.013  -1.021  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.809  -1.324  -0.090  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.826  -0.328  -0.077  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.337   0.984   0.470  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.459   2.015   0.478  1.00  0.00           C  
HETATM   13  N4  UNL     1      -3.979   2.237  -0.850  1.00  0.00           N  
HETATM   14  H1  UNL     1       2.932   1.247  -1.051  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.723   2.810  -0.343  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.916   1.084   1.569  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.453   1.998   1.523  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.832  -0.408   1.852  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.561   0.189   0.308  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.490  -2.014   0.034  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.669  -0.767  -0.974  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.049  -0.658   1.099  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.526  -3.374   0.050  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.056  -2.787   0.841  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.378  -3.041  -1.476  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.956  -1.859  -1.957  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.208  -0.816  -2.004  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.149  -0.149  -0.657  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.375  -1.374   0.861  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.149  -0.119  -1.138  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.726  -0.633   0.509  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.549   1.355  -0.221  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.959   0.923   1.503  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.067   2.995   0.837  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.226   1.641   1.193  1.00  0.00           H  
HETATM   36  H23 UNL     1      -3.172   2.255  -1.505  1.00  0.00           H  
HETATM   37  H24 UNL     1      -4.485   3.130  -0.932  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   36   37
END

HMDB0304440
     RDKit          3D
norspermine
 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4722    1.7945   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.2408    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -0.0506    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.1081    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -1.4434    0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -2.4819    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -2.1506   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.0128   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.3242   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.3279   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    0.9842    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.0147    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    2.2374   -0.8499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.2473   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    2.8102   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    1.0843    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    1.9976    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.4078    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.1887    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -2.0142    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.7668   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.6583    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -3.3735    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -2.7870    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -3.0409   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.8586   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.8165   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.1492   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.3738    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.1189   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.6328    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.3545   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    0.9228    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    2.9951    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.6410    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.2551   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854    3.1295   -0.9324 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  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
  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
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 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
 13 36  1  0
 13 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5,9,13-Tetraazatridecane	ChEBI
3,3,3-Tet	ChEBI
N,N'-bis(3-aminopropyl)-1,3-propanediamine	ChEBI
Norspermine	ChEBI
1,11-diamino-4,8-Diazaundecane	MeSH

Chemical Formula

C₉H₂₄N₄

Average Molecular Weight

188.3137

Monoisotopic Molecular Weight

188.200096788

IUPAC Name

(3-aminopropyl)({3-[(3-aminopropyl)amino]propyl})amine

Traditional Name

norspermine

CAS Registry Number

Not Available

SMILES

NCCCNCCCNCCCN

InChI Identifier

InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2

InChI Key

ZAXCZCOUDLENMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetraamine (CHEBI:45718 )
polyazaalkane (CHEBI:45718 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304440)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	11.05	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	76.1 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	57.91 m³·mol⁻¹	ChemAxon
Polarizability	24.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	141.967	32859911
AllCCS	[M+H-H2O]+	138.588	32859911
AllCCS	[M+Na]+	146.007	32859911
AllCCS	[M+NH4]+	145.105	32859911
AllCCS	[M-H]-	148.157	32859911
AllCCS	[M+Na-2H]-	149.732	32859911
AllCCS	[M+HCOO]-	151.542	32859911
DeepCCS	[M+H]+	145.006	30932474
DeepCCS	[M-H]-	141.736	30932474
DeepCCS	[M-2H]-	178.683	30932474
DeepCCS	[M+Na]+	154.227	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
norspermine,1TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN	2041.2	Semi standard non polar	33892256
norspermine,1TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN	2026.6	Standard non polar	33892256
norspermine,1TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN	3207.8	Standard polar	33892256
norspermine,1TMS,isomer #2	C[Si](C)(C)N(CCCN)CCCNCCCN	1921.4	Semi standard non polar	33892256
norspermine,1TMS,isomer #2	C[Si](C)(C)N(CCCN)CCCNCCCN	1940.6	Standard non polar	33892256
norspermine,1TMS,isomer #2	C[Si](C)(C)N(CCCN)CCCNCCCN	3556.8	Standard polar	33892256
norspermine,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN[Si](C)(C)C	2212.6	Semi standard non polar	33892256
norspermine,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN[Si](C)(C)C	2348.4	Standard non polar	33892256
norspermine,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN[Si](C)(C)C	2643.0	Standard polar	33892256
norspermine,2TMS,isomer #2	C[Si](C)(C)N(CCCNCCCNCCCN)[Si](C)(C)C	2225.7	Semi standard non polar	33892256
norspermine,2TMS,isomer #2	C[Si](C)(C)N(CCCNCCCNCCCN)[Si](C)(C)C	2256.8	Standard non polar	33892256
norspermine,2TMS,isomer #2	C[Si](C)(C)N(CCCNCCCNCCCN)[Si](C)(C)C	3094.6	Standard polar	33892256
norspermine,2TMS,isomer #3	C[Si](C)(C)NCCCN(CCCNCCCN)[Si](C)(C)C	2104.3	Semi standard non polar	33892256
norspermine,2TMS,isomer #3	C[Si](C)(C)NCCCN(CCCNCCCN)[Si](C)(C)C	2192.9	Standard non polar	33892256
norspermine,2TMS,isomer #3	C[Si](C)(C)NCCCN(CCCNCCCN)[Si](C)(C)C	3037.4	Standard polar	33892256
norspermine,2TMS,isomer #4	C[Si](C)(C)NCCCNCCCN(CCCN)[Si](C)(C)C	2068.1	Semi standard non polar	33892256
norspermine,2TMS,isomer #4	C[Si](C)(C)NCCCNCCCN(CCCN)[Si](C)(C)C	2197.4	Standard non polar	33892256
norspermine,2TMS,isomer #4	C[Si](C)(C)NCCCNCCCN(CCCN)[Si](C)(C)C	3013.6	Standard polar	33892256
norspermine,2TMS,isomer #5	C[Si](C)(C)N(CCCN)CCCN(CCCN)[Si](C)(C)C	2002.8	Semi standard non polar	33892256
norspermine,2TMS,isomer #5	C[Si](C)(C)N(CCCN)CCCN(CCCN)[Si](C)(C)C	2119.9	Standard non polar	33892256
norspermine,2TMS,isomer #5	C[Si](C)(C)N(CCCN)CCCN(CCCN)[Si](C)(C)C	3419.6	Standard polar	33892256
norspermine,3TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2357.1	Semi standard non polar	33892256
norspermine,3TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2530.4	Standard non polar	33892256
norspermine,3TMS,isomer #1	C[Si](C)(C)NCCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2440.0	Standard polar	33892256
norspermine,3TMS,isomer #2	C[Si](C)(C)NCCCNCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	2207.1	Semi standard non polar	33892256
norspermine,3TMS,isomer #2	C[Si](C)(C)NCCCNCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	2439.7	Standard non polar	33892256
norspermine,3TMS,isomer #2	C[Si](C)(C)NCCCNCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	2450.7	Standard polar	33892256
norspermine,3TMS,isomer #3	C[Si](C)(C)N(CCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	2312.3	Semi standard non polar	33892256
norspermine,3TMS,isomer #3	C[Si](C)(C)N(CCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	2406.4	Standard non polar	33892256
norspermine,3TMS,isomer #3	C[Si](C)(C)N(CCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	2877.2	Standard polar	33892256
norspermine,3TMS,isomer #4	C[Si](C)(C)N(CCCN)CCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2262.6	Semi standard non polar	33892256
norspermine,3TMS,isomer #4	C[Si](C)(C)N(CCCN)CCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2401.7	Standard non polar	33892256
norspermine,3TMS,isomer #4	C[Si](C)(C)N(CCCN)CCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2862.1	Standard polar	33892256
norspermine,3TMS,isomer #5	C[Si](C)(C)NCCCN(CCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2141.7	Semi standard non polar	33892256
norspermine,3TMS,isomer #5	C[Si](C)(C)NCCCN(CCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2346.8	Standard non polar	33892256
norspermine,3TMS,isomer #5	C[Si](C)(C)NCCCN(CCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2853.4	Standard polar	33892256
norspermine,4TMS,isomer #1	C[Si](C)(C)N(CCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2544.9	Semi standard non polar	33892256
norspermine,4TMS,isomer #1	C[Si](C)(C)N(CCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2640.4	Standard non polar	33892256
norspermine,4TMS,isomer #1	C[Si](C)(C)N(CCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2333.8	Standard polar	33892256
norspermine,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2379.5	Semi standard non polar	33892256
norspermine,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2577.8	Standard non polar	33892256
norspermine,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2361.1	Standard polar	33892256
norspermine,4TMS,isomer #3	C[Si](C)(C)NCCCNCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2395.6	Semi standard non polar	33892256
norspermine,4TMS,isomer #3	C[Si](C)(C)NCCCNCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2582.7	Standard non polar	33892256
norspermine,4TMS,isomer #3	C[Si](C)(C)NCCCNCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2366.0	Standard polar	33892256
norspermine,4TMS,isomer #4	C[Si](C)(C)NCCCN(CCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2248.1	Semi standard non polar	33892256
norspermine,4TMS,isomer #4	C[Si](C)(C)NCCCN(CCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2530.3	Standard non polar	33892256
norspermine,4TMS,isomer #4	C[Si](C)(C)NCCCN(CCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2391.9	Standard polar	33892256
norspermine,4TMS,isomer #5	C[Si](C)(C)N(CCCN)CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2374.3	Semi standard non polar	33892256
norspermine,4TMS,isomer #5	C[Si](C)(C)N(CCCN)CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2522.2	Standard non polar	33892256
norspermine,4TMS,isomer #5	C[Si](C)(C)N(CCCN)CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2749.9	Standard polar	33892256
norspermine,5TMS,isomer #1	C[Si](C)(C)N(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2609.7	Semi standard non polar	33892256
norspermine,5TMS,isomer #1	C[Si](C)(C)N(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2691.6	Standard non polar	33892256
norspermine,5TMS,isomer #1	C[Si](C)(C)N(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2282.9	Standard polar	33892256
norspermine,5TMS,isomer #2	C[Si](C)(C)NCCCN(CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2456.9	Semi standard non polar	33892256
norspermine,5TMS,isomer #2	C[Si](C)(C)NCCCN(CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2638.5	Standard non polar	33892256
norspermine,5TMS,isomer #2	C[Si](C)(C)NCCCN(CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2312.9	Standard polar	33892256
norspermine,6TMS,isomer #1	C[Si](C)(C)N(CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2716.9	Semi standard non polar	33892256
norspermine,6TMS,isomer #1	C[Si](C)(C)N(CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2715.8	Standard non polar	33892256
norspermine,6TMS,isomer #1	C[Si](C)(C)N(CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2274.4	Standard polar	33892256
norspermine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN	2251.2	Semi standard non polar	33892256
norspermine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN	2218.8	Standard non polar	33892256
norspermine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN	3209.3	Standard polar	33892256
norspermine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCN)CCCNCCCN	2178.3	Semi standard non polar	33892256
norspermine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCN)CCCNCCCN	2129.6	Standard non polar	33892256
norspermine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCN)CCCNCCCN	3582.3	Standard polar	33892256
norspermine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN[Si](C)(C)C(C)(C)C	2664.4	Semi standard non polar	33892256
norspermine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN[Si](C)(C)C(C)(C)C	2738.9	Standard non polar	33892256
norspermine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN[Si](C)(C)C(C)(C)C	2640.0	Standard polar	33892256
norspermine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCNCCCNCCCN)[Si](C)(C)C(C)(C)C	2656.3	Semi standard non polar	33892256
norspermine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCNCCCNCCCN)[Si](C)(C)C(C)(C)C	2620.4	Standard non polar	33892256
norspermine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCNCCCNCCCN)[Si](C)(C)C(C)(C)C	2988.5	Standard polar	33892256
norspermine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCN(CCCNCCCN)[Si](C)(C)C(C)(C)C	2600.4	Semi standard non polar	33892256
norspermine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCN(CCCNCCCN)[Si](C)(C)C(C)(C)C	2603.7	Standard non polar	33892256
norspermine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCN(CCCNCCCN)[Si](C)(C)C(C)(C)C	2969.0	Standard polar	33892256
norspermine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN)[Si](C)(C)C(C)(C)C	2571.6	Semi standard non polar	33892256
norspermine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN)[Si](C)(C)C(C)(C)C	2609.4	Standard non polar	33892256
norspermine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN)[Si](C)(C)C(C)(C)C	2952.0	Standard polar	33892256
norspermine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN)CCCN(CCCN)[Si](C)(C)C(C)(C)C	2528.7	Semi standard non polar	33892256
norspermine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN)CCCN(CCCN)[Si](C)(C)C(C)(C)C	2547.4	Standard non polar	33892256
norspermine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN)CCCN(CCCN)[Si](C)(C)C(C)(C)C	3367.5	Standard polar	33892256
norspermine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3038.0	Semi standard non polar	33892256
norspermine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.0	Standard non polar	33892256
norspermine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2634.0	Standard polar	33892256
norspermine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2938.8	Semi standard non polar	33892256
norspermine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2979.2	Standard non polar	33892256
norspermine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2667.5	Standard polar	33892256
norspermine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.1	Semi standard non polar	33892256
norspermine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2924.2	Standard non polar	33892256
norspermine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2899.1	Standard polar	33892256
norspermine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCN)CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.6	Semi standard non polar	33892256
norspermine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCN)CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2927.9	Standard non polar	33892256
norspermine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCN)CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2887.7	Standard polar	33892256
norspermine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.1	Semi standard non polar	33892256
norspermine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2903.7	Standard non polar	33892256
norspermine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.5	Standard polar	33892256
norspermine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3367.0	Semi standard non polar	33892256
norspermine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3273.0	Standard non polar	33892256
norspermine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2656.5	Standard polar	33892256
norspermine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3319.4	Semi standard non polar	33892256
norspermine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3225.7	Standard non polar	33892256
norspermine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.4	Standard polar	33892256
norspermine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3331.5	Semi standard non polar	33892256
norspermine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.3	Standard non polar	33892256
norspermine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.9	Standard polar	33892256
norspermine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3261.9	Semi standard non polar	33892256
norspermine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.6	Standard non polar	33892256
norspermine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2752.7	Standard polar	33892256
norspermine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN)CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3272.7	Semi standard non polar	33892256
norspermine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN)CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3152.9	Standard non polar	33892256
norspermine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN)CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2904.5	Standard polar	33892256
norspermine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3659.0	Semi standard non polar	33892256
norspermine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3421.6	Standard non polar	33892256
norspermine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2727.7	Standard polar	33892256
norspermine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3617.7	Semi standard non polar	33892256
norspermine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.8	Standard non polar	33892256
norspermine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2775.4	Standard polar	33892256
norspermine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3968.5	Semi standard non polar	33892256
norspermine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.7	Standard non polar	33892256
norspermine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2821.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - norspermine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2022-08-08	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 - norspermine 10V, Positive-QTOF	splash10-0079-1900000000-8e0f089af3d696251d53	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 20V, Positive-QTOF	splash10-0aou-9700000000-99b4378f3211d772232f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 40V, Positive-QTOF	splash10-0a4l-9100000000-5c616e8ed3003b8d875c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 10V, Negative-QTOF	splash10-000i-0900000000-ff2d3177f7d9791945ba	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 20V, Negative-QTOF	splash10-000i-2900000000-9a398a59e28ce0585939	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 40V, Negative-QTOF	splash10-00di-9200000000-07bf5157453f862ac44e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 10V, Positive-QTOF	splash10-000i-0900000000-e9d7e318a6204f89ac1b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 20V, Positive-QTOF	splash10-06dj-9800000000-a9c6cd153a97c9697742	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 40V, Positive-QTOF	splash10-0aor-9400000000-aea6f7a41a50442dc454	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 10V, Negative-QTOF	splash10-000i-0900000000-35c8f911dc02b7ec04f3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 20V, Negative-QTOF	splash10-000i-0900000000-ece3f2edb0cf00c39a90	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - norspermine 40V, Negative-QTOF	splash10-00fu-9300000000-568c9ec6429ee60d818a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB031062

KNApSAcK ID

C00053578

Chemspider ID

70720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

45718

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

Not Available

Showing metabocard for norspermine (HMDB0304440)

MOL for HMDB0304440 (norspermine)

3D MOL for HMDB0304440 (norspermine)

3D SDF for HMDB0304440 (norspermine)

3D-SDF for HMDB0304440 (norspermine)

PDB for HMDB0304440 (norspermine)

3D PDB for HMDB0304440 (norspermine)

SMILES for HMDB0304440 (norspermine)

INCHI for HMDB0304440 (norspermine)

Structure for HMDB0304440 (norspermine)

3D Structure for HMDB0304440 (norspermine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra