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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:45:58 UTC

Update Date

2021-09-26 23:03:24 UTC

HMDB ID

HMDB0251407

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimethyl suberimidate

Description

1,8-dimethyl octanedicarboximidate belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group. 1,8-dimethyl octanedicarboximidate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on 1,8-dimethyl octanedicarboximidate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyl suberimidate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyl suberimidate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251407
     RDKit          3D
Dimethyl suberimidate
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.4078   -0.3180    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -0.0298    0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.1547    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -0.8907   -0.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.5152    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.1824    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    0.8849    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.6441    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -0.7932    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -1.0385   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.3780   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.3220    1.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.4853   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    0.3222   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    0.3871   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -1.3296   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -0.0775    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -1.3861   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.2582    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.6062    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.8937    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    0.5726   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.6583    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    1.9967    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.2838    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    1.0610   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.3539   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.1948    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -0.6461   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -2.1354   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.7888    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411    0.1860    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    1.3727   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0492    0.0628   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  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  2  3
 11 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0251407
     RDKit          3D
Dimethyl suberimidate
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.4078   -0.3180    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -0.0298    0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.1547    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -0.8907   -0.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.5152    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.1824    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    0.8849    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.6441    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -0.7932    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -1.0385   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.3780   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.3220    1.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.4853   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    0.3222   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    0.3871   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -1.3296   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -0.0775    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -1.3861   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.2582    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.6062    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.8937    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    0.5726   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.6583    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    1.9967    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.2838    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    1.0610   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.3539   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.1948    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -0.6461   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -2.1354   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.7888    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411    0.1860    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    1.3727   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0492    0.0628   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  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  2  3
 11 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.876   2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.540  -1.540   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      12.209   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11   13                                                  
CONECT   10    8   12   14                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    1    9                                                       
CONECT   14    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0251407
HETATM    1  C1  UNL     1       6.408  -0.318   0.162  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.216  -0.030   0.904  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.962  -0.155   0.384  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.801  -0.891  -0.661  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.754   0.515   0.956  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.514   0.182   0.157  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.334   0.885   0.781  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.968   0.644   0.085  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.371  -0.793   0.044  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.682  -1.038  -0.655  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.836  -0.378  -0.048  1.00  0.00           C  
HETATM   12  N2  UNL     1      -3.802   0.322   1.027  1.00  0.00           N  
HETATM   13  O2  UNL     1      -5.109  -0.485  -0.646  1.00  0.00           O  
HETATM   14  C10 UNL     1      -6.184   0.322  -0.231  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.375   0.387  -0.712  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.429  -1.330  -0.234  1.00  0.00           H  
HETATM   17  H3  UNL     1       7.307  -0.077   0.744  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.591  -1.386  -1.112  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.588   0.258   2.001  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.945   1.606   0.886  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.354  -0.894   0.073  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.640   0.573  -0.879  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.275   0.658   1.879  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.515   1.997   0.745  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.718   1.284   0.562  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.850   1.061  -0.956  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.547  -1.354  -0.460  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.448  -1.195   1.095  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.596  -0.646  -1.704  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.897  -2.135  -0.668  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.599   0.789   1.463  1.00  0.00           H  
HETATM   32  H18 UNL     1      -6.441   0.186   0.830  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.911   1.373  -0.488  1.00  0.00           H  
HETATM   34  H20 UNL     1      -7.049   0.063  -0.875  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    5
CONECT    4   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   12   13
CONECT   12   31
CONECT   13   14
CONECT   14   32   33   34
END

HMDB0251407
     RDKit          3D
Dimethyl suberimidate
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.4078   -0.3180    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -0.0298    0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.1547    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -0.8907   -0.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.5152    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.1824    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    0.8849    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.6441    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -0.7932    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -1.0385   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.3780   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.3220    1.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.4853   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    0.3222   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    0.3871   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -1.3296   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -0.0775    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -1.3861   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.2582    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.6062    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.8937    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    0.5726   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.6583    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    1.9967    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.2838    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    1.0610   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.3539   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.1948    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -0.6461   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -2.1354   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.7888    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411    0.1860    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    1.3727   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0492    0.0628   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  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  2  3
 11 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,8-Dimethyl octanedicarboximidic acid	Generator
Bismethyl suberimidate	MeSH
Suberimidate, bismethyl	MeSH
Suberimidate, dimethyl	MeSH
Dimethyl suberimidate	MeSH
Dimethylsuberimidate	MeSH
Dimethylsuberimidic acid	Generator

Chemical Formula

C₁₀H₂₀N₂O₂

Average Molecular Weight

200.278

Monoisotopic Molecular Weight

200.152477894

IUPAC Name

1,8-dimethyl octanedicarboximidate

Traditional Name

1,8-dimethyl octanedicarboximidate

CAS Registry Number

Not Available

SMILES

COC(=N)CCCCCCC(=N)OC

InChI Identifier

InChI=1S/C10H20N2O2/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h11-12H,3-8H2,1-2H3

InChI Key

FRTGEIHSCHXMTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Imidoesters

Direct Parent

Imidoesters

Alternative Parents

Substituents

Imido ester
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (DIMETHYLSUBERIMIDATE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	1.2	ALOGPS
logP	1.63	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.16 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.96 m³·mol⁻¹	ChemAxon
Polarizability	23.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	152.124	30932474
DeepCCS	[M-H]-	148.416	30932474
DeepCCS	[M-2H]-	185.879	30932474
DeepCCS	[M+Na]+	161.541	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	152.0	32859911
AllCCS	[M+HCOO]-	153.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl suberimidate	COC(=N)CCCCCCC(=N)OC	2646.8	Standard polar	33892256
Dimethyl suberimidate	COC(=N)CCCCCCC(=N)OC	1703.4	Standard non polar	33892256
Dimethyl suberimidate	COC(=N)CCCCCCC(=N)OC	1687.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl suberimidate,1TMS,isomer #1	COC(=N)CCCCCCC(=N[Si](C)(C)C)OC	1820.5	Semi standard non polar	33892256
Dimethyl suberimidate,1TMS,isomer #1	COC(=N)CCCCCCC(=N[Si](C)(C)C)OC	1713.1	Standard non polar	33892256
Dimethyl suberimidate,1TMS,isomer #1	COC(=N)CCCCCCC(=N[Si](C)(C)C)OC	2742.4	Standard polar	33892256
Dimethyl suberimidate,2TMS,isomer #1	COC(CCCCCCC(=N[Si](C)(C)C)OC)=N[Si](C)(C)C	1817.2	Semi standard non polar	33892256
Dimethyl suberimidate,2TMS,isomer #1	COC(CCCCCCC(=N[Si](C)(C)C)OC)=N[Si](C)(C)C	1744.5	Standard non polar	33892256
Dimethyl suberimidate,2TMS,isomer #1	COC(CCCCCCC(=N[Si](C)(C)C)OC)=N[Si](C)(C)C	2369.2	Standard polar	33892256
Dimethyl suberimidate,1TBDMS,isomer #1	COC(=N)CCCCCCC(=N[Si](C)(C)C(C)(C)C)OC	2042.2	Semi standard non polar	33892256
Dimethyl suberimidate,1TBDMS,isomer #1	COC(=N)CCCCCCC(=N[Si](C)(C)C(C)(C)C)OC	1932.6	Standard non polar	33892256
Dimethyl suberimidate,1TBDMS,isomer #1	COC(=N)CCCCCCC(=N[Si](C)(C)C(C)(C)C)OC	2692.7	Standard polar	33892256
Dimethyl suberimidate,2TBDMS,isomer #1	COC(CCCCCCC(=N[Si](C)(C)C(C)(C)C)OC)=N[Si](C)(C)C(C)(C)C	2276.3	Semi standard non polar	33892256
Dimethyl suberimidate,2TBDMS,isomer #1	COC(CCCCCCC(=N[Si](C)(C)C(C)(C)C)OC)=N[Si](C)(C)C(C)(C)C	2074.7	Standard non polar	33892256
Dimethyl suberimidate,2TBDMS,isomer #1	COC(CCCCCCC(=N[Si](C)(C)C(C)(C)C)OC)=N[Si](C)(C)C(C)(C)C	2448.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl suberimidate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar9-9700000000-6aa6fd669defd431018a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl suberimidate 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 - Dimethyl suberimidate 10V, Positive-QTOF	splash10-0udi-0390000000-8182c49132a7525006e4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 20V, Positive-QTOF	splash10-0uxr-1920000000-02e8b1395a61bbb45c01	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 40V, Positive-QTOF	splash10-0a4i-9100000000-2d7077549d8ed2e9ee30	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 10V, Negative-QTOF	splash10-0002-0900000000-710b724aecf1f0cafc3a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 20V, Negative-QTOF	splash10-0002-4900000000-c431287863cc8a7cb569	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 40V, Negative-QTOF	splash10-0a6r-9000000000-fe500086483199e38ec3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 10V, Positive-QTOF	splash10-0udi-0590000000-299be03cf6c856b9c5cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 20V, Positive-QTOF	splash10-0pvj-9310000000-70a5014e3237c0883ac6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 40V, Positive-QTOF	splash10-0a4l-9000000000-565ec3d08944752dcf94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 10V, Negative-QTOF	splash10-0002-0900000000-8145232d95e0935ed1ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 20V, Negative-QTOF	splash10-0a4j-9700000000-ee917baac276435971e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl suberimidate 40V, Negative-QTOF	splash10-0a4i-9100000000-89bbbc1a55774fe837d1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

10618664

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

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dimethyl suberimidate (HMDB0251407)

MOL for HMDB0251407 (Dimethyl suberimidate)

3D MOL for HMDB0251407 (Dimethyl suberimidate)

3D SDF for HMDB0251407 (Dimethyl suberimidate)

3D-SDF for HMDB0251407 (Dimethyl suberimidate)

PDB for HMDB0251407 (Dimethyl suberimidate)

3D PDB for HMDB0251407 (Dimethyl suberimidate)

SMILES for HMDB0251407 (Dimethyl suberimidate)

INCHI for HMDB0251407 (Dimethyl suberimidate)

Structure for HMDB0251407 (Dimethyl suberimidate)

3D Structure for HMDB0251407 (Dimethyl suberimidate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra