MiMeDB: Showing metabocard for norspermine (MMDBc0054611)

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:21:08 UTC

Update Date

2024-10-17 18:35:09 UTC

Metabolite ID

MMDBc0054611

Metabolite Identification

Common Name

norspermine

Description

3,3,3-tetramine, also known as norspermine, 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. Based on a literature review a significant number of articles have been published on 3,3,3-tetramine.

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

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

Molecular Formula

C₉H₂₄N₄

Average Mass

188.3137

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.47 g/L	ALOGPS
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

Spectra

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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	536.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	553.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	45.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	224.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	300.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	255.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	277.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (retained)	2025-10-24	1386.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	351.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	164.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	933.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	182.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	46.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	384.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	1290.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	59.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	297.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	465.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	505.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	norspermine_TMS_1	C[Si](C)(C)NCCCNCCCNCCCN	standard non polar	2025-10-24	2184.35
Gas Chromatography	norspermine_TMS_2	C[Si](C)(C)N(CCCN)CCCNCCCN	standard non polar	2025-10-24	2174.74
Gas Chromatography	norspermine_TMS_3	C[Si](C)(C)NCCCNCCCNCCCN[Si](C)(C)C	standard non polar	2025-10-24	2575.93
Gas Chromatography	norspermine_TMS_4	C[Si](C)(C)N(CCCNCCCNCCCN)[Si](C)(C)C	standard non polar	2025-10-24	1672.95
Gas Chromatography	norspermine_TMS_5	C[Si](C)(C)NCCCN(CCCNCCCN)[Si](C)(C)C	standard non polar	2025-10-24	1661.14
Gas Chromatography	norspermine_TMS_6	C[Si](C)(C)NCCCNCCCN(CCCN)[Si](C)(C)C	standard non polar	2025-10-24	1914.7
Gas Chromatography	norspermine_TMS_7	C[Si](C)(C)N(CCCN)CCCN(CCCN)[Si](C)(C)C	standard non polar	2025-10-24	1957.76
Gas Chromatography	norspermine_TMS_8	C[Si](C)(C)NCCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1576.77
Gas Chromatography	norspermine_TMS_9	C[Si](C)(C)NCCCNCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2080.06
Gas Chromatography	norspermine_TMS_10	C[Si](C)(C)N(CCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2112.19
Gas Chromatography	norspermine_TMS_11	C[Si](C)(C)N(CCCN)CCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1071.21
Gas Chromatography	norspermine_TMS_12	C[Si](C)(C)NCCCN(CCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1667.94
Gas Chromatography	norspermine_TMS_13	C[Si](C)(C)N(CCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1555.63
Gas Chromatography	norspermine_TMS_14	C[Si](C)(C)NCCCN(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1750.18
Gas Chromatography	norspermine_TMS_15	C[Si](C)(C)NCCCNCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1816.45
Gas Chromatography	norspermine_TMS_16	C[Si](C)(C)NCCCN(CCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2638.02
Gas Chromatography	norspermine_TMS_17	C[Si](C)(C)N(CCCN)CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1641.02
Gas Chromatography	norspermine_TMS_18	C[Si](C)(C)N(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2498.62
Gas Chromatography	norspermine_TMS_19	C[Si](C)(C)NCCCN(CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2388.7
Gas Chromatography	norspermine_TMS_20	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	standard non polar	2025-10-24	1333.6
Gas Chromatography	norspermine_TMS_1	C[Si](C)(C)NCCCNCCCNCCCN	standard polar	2025-10-24	2272.27
Gas Chromatography	norspermine_TMS_2	C[Si](C)(C)N(CCCN)CCCNCCCN	standard polar	2025-10-24	2346.45
Gas Chromatography	norspermine_TMS_3	C[Si](C)(C)NCCCNCCCNCCCN[Si](C)(C)C	standard polar	2025-10-24	2125.75
Gas Chromatography	norspermine_TMS_4	C[Si](C)(C)N(CCCNCCCNCCCN)[Si](C)(C)C	standard polar	2025-10-24	2613.02
Gas Chromatography	norspermine_TMS_5	C[Si](C)(C)NCCCN(CCCNCCCN)[Si](C)(C)C	standard polar	2025-10-24	2416.38
Gas Chromatography	norspermine_TMS_6	C[Si](C)(C)NCCCNCCCN(CCCN)[Si](C)(C)C	standard polar	2025-10-24	1617.1
Gas Chromatography	norspermine_TMS_7	C[Si](C)(C)N(CCCN)CCCN(CCCN)[Si](C)(C)C	standard polar	2025-10-24	2575.85
Gas Chromatography	norspermine_TMS_8	C[Si](C)(C)NCCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1330.93
Gas Chromatography	norspermine_TMS_9	C[Si](C)(C)NCCCNCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1472.11
Gas Chromatography	norspermine_TMS_10	C[Si](C)(C)N(CCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2314.07
Gas Chromatography	norspermine_TMS_11	C[Si](C)(C)N(CCCN)CCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2220.7
Gas Chromatography	norspermine_TMS_12	C[Si](C)(C)NCCCN(CCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1444.94
Gas Chromatography	norspermine_TMS_13	C[Si](C)(C)N(CCCNCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1912.02
Gas Chromatography	norspermine_TMS_14	C[Si](C)(C)NCCCN(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1839.94
Gas Chromatography	norspermine_TMS_15	C[Si](C)(C)NCCCNCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2118.76
Gas Chromatography	norspermine_TMS_16	C[Si](C)(C)NCCCN(CCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2891.31
Gas Chromatography	norspermine_TMS_17	C[Si](C)(C)N(CCCN)CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2377.85
Gas Chromatography	norspermine_TMS_18	C[Si](C)(C)N(CCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1504.97
Gas Chromatography	norspermine_TMS_19	C[Si](C)(C)NCCCN(CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1811.52
Gas Chromatography	norspermine_TMS_20	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	standard polar	2025-10-24	3323.46

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species
Archaea/Archaea	Crenarchaeota	2
Archaea	Crenarchaeota	1
Bacteria/Eubacteria	Deinococcus-thermus	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0304440

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

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for norspermine (MMDBc0054611)

MOL for #<Metabolite:0x00007f2e2403aeb8>

3D MOL for #<Metabolite:0x00007f2e2403aeb8>

3D SDF for #<Metabolite:0x00007f2e2403aeb8>

3D-SDF for #<Metabolite:0x00007f2e2403aeb8>

PDB for #<Metabolite:0x00007f2e2403aeb8>

3D PDB for #<Metabolite:0x00007f2e2403aeb8>

SMILES for #<Metabolite:0x00007f2e2403aeb8>

INCHI for #<Metabolite:0x00007f2e2403aeb8>

Structure for #<Metabolite:0x00007f2e2403aeb8>

3D Structure for #<Metabolite:0x00007f2e2403aeb8>