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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:44:53 UTC

Update Date

2021-09-26 23:03:22 UTC

HMDB ID

HMDB0251389

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimethyl pimelimidate

Description

Dimethyl pimelimidate 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. Based on a literature review a significant number of articles have been published on Dimethyl pimelimidate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyl pimelimidate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyl pimelimidate 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

HMDB0251389
     RDKit          3D
Dimethyl pimelimidate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.3250   -1.8128    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -0.6614    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.5918    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    0.6968   -0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    1.7380   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.5340   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.3752   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    0.5081    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.6445    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.8066    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -1.8828   -0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.2109    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -0.0579   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -2.7371    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -1.7494    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -1.8917   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    1.5557   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    2.6811   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.9101    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.2833   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    2.4520   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -0.5569   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.3898   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    1.4407    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.5400    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -1.6063    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -0.4508    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -2.7028   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -0.8173    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.4161   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.8870   -0.3813 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  2  3
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0251389
     RDKit          3D
Dimethyl pimelimidate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.3250   -1.8128    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -0.6614    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.5918    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    0.6968   -0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    1.7380   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.5340   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.3752   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    0.5081    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.6445    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.8066    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -1.8828   -0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.2109    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -0.0579   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -2.7371    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -1.7494    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -1.8917   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    1.5557   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    2.6811   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.9101    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.2833   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    2.4520   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -0.5569   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.3898   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    1.4407    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.5400    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -1.6063    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -0.4508    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -2.7028   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -0.8173    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.4161   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.8870   -0.3813 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  2  3
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.240   5.335   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0251389
HETATM    1  C1  UNL     1      -3.325  -1.813   0.060  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.602  -0.661   0.462  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.992   0.592   0.016  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.231   0.697  -0.365  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.074   1.738  -0.028  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.886   1.534  -0.917  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.014   0.375  -0.531  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.552   0.508   0.854  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.420  -0.645   1.235  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.589  -0.807   0.324  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.788  -1.883  -0.366  1.00  0.00           N  
HETATM   12  O2  UNL     1       3.538   0.211   0.171  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.803  -0.058  -0.427  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.903  -2.737   0.489  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.398  -1.749   0.270  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.168  -1.892  -1.053  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.663   1.556  -0.717  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.578   2.681  -0.314  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.685   1.910   1.010  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.296   1.283  -1.941  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.294   2.452  -1.028  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.584  -0.557  -0.696  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.863   0.390  -1.233  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.110   1.441   0.933  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.290   0.540   1.575  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.893  -1.606   1.294  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.843  -0.451   2.244  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.138  -2.703  -0.324  1.00  0.00           H  
HETATM   29  H16 UNL     1       5.373  -0.817   0.131  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.686  -0.416  -1.468  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.386   0.887  -0.381  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    5
CONECT    4   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   11   12
CONECT   11   28
CONECT   12   13
CONECT   13   29   30   31
END

HMDB0251389
     RDKit          3D
Dimethyl pimelimidate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.3250   -1.8128    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -0.6614    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.5918    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    0.6968   -0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    1.7380   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.5340   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.3752   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    0.5081    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.6445    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.8066    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -1.8828   -0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.2109    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -0.0579   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -2.7371    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -1.7494    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -1.8917   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    1.5557   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    2.6811   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.9101    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.2833   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    2.4520   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -0.5569   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.3898   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    1.4407    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.5400    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -1.6063    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -0.4508    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -2.7028   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -0.8173    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.4161   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.8870   -0.3813 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  2  3
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethyl pimelimidic acid	Generator

Chemical Formula

C₉H₁₈N₂O₂

Average Molecular Weight

186.255

Monoisotopic Molecular Weight

186.136827828

IUPAC Name

1,7-dimethyl heptanedicarboximidate

Traditional Name

dimethyl pimelimidate

CAS Registry Number

Not Available

SMILES

COC(=N)CCCCCC(=N)OC

InChI Identifier

InChI=1S/C9H18N2O2/c1-12-8(10)6-4-3-5-7-9(11)13-2/h10-11H,3-7H2,1-2H3

InChI Key

LRPQMNYCTSPGCX-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.74	ALOGPS
logP	1.19	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	7.29	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.16 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.36 m³·mol⁻¹	ChemAxon
Polarizability	21.48 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]+	147.536	30932474
DeepCCS	[M-H]-	143.708	30932474
DeepCCS	[M-2H]-	181.16	30932474
DeepCCS	[M+Na]+	156.824	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	142.3	32859911
AllCCS	[M+NH4]+	149.4	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl pimelimidate	COC(=N)CCCCCC(=N)OC	2559.8	Standard polar	33892256
Dimethyl pimelimidate	COC(=N)CCCCCC(=N)OC	1612.4	Standard non polar	33892256
Dimethyl pimelimidate	COC(=N)CCCCCC(=N)OC	1584.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl pimelimidate,1TMS,isomer #1	COC(=N)CCCCCC(=N[Si](C)(C)C)OC	1720.4	Semi standard non polar	33892256
Dimethyl pimelimidate,1TMS,isomer #1	COC(=N)CCCCCC(=N[Si](C)(C)C)OC	1616.8	Standard non polar	33892256
Dimethyl pimelimidate,1TMS,isomer #1	COC(=N)CCCCCC(=N[Si](C)(C)C)OC	2660.9	Standard polar	33892256
Dimethyl pimelimidate,2TMS,isomer #1	COC(CCCCCC(=N[Si](C)(C)C)OC)=N[Si](C)(C)C	1741.7	Semi standard non polar	33892256
Dimethyl pimelimidate,2TMS,isomer #1	COC(CCCCCC(=N[Si](C)(C)C)OC)=N[Si](C)(C)C	1652.1	Standard non polar	33892256
Dimethyl pimelimidate,2TMS,isomer #1	COC(CCCCCC(=N[Si](C)(C)C)OC)=N[Si](C)(C)C	2278.8	Standard polar	33892256
Dimethyl pimelimidate,1TBDMS,isomer #1	COC(=N)CCCCCC(=N[Si](C)(C)C(C)(C)C)OC	1944.4	Semi standard non polar	33892256
Dimethyl pimelimidate,1TBDMS,isomer #1	COC(=N)CCCCCC(=N[Si](C)(C)C(C)(C)C)OC	1832.9	Standard non polar	33892256
Dimethyl pimelimidate,1TBDMS,isomer #1	COC(=N)CCCCCC(=N[Si](C)(C)C(C)(C)C)OC	2614.8	Standard polar	33892256
Dimethyl pimelimidate,2TBDMS,isomer #1	COC(CCCCCC(=N[Si](C)(C)C(C)(C)C)OC)=N[Si](C)(C)C(C)(C)C	2183.1	Semi standard non polar	33892256
Dimethyl pimelimidate,2TBDMS,isomer #1	COC(CCCCCC(=N[Si](C)(C)C(C)(C)C)OC)=N[Si](C)(C)C(C)(C)C	1991.0	Standard non polar	33892256
Dimethyl pimelimidate,2TBDMS,isomer #1	COC(CCCCCC(=N[Si](C)(C)C(C)(C)C)OC)=N[Si](C)(C)C(C)(C)C	2362.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl pimelimidate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9500000000-a4075e2f119c549de6e6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl pimelimidate 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 pimelimidate 10V, Positive-QTOF	splash10-000i-0900000000-c4bde0b9561be2e11a9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl pimelimidate 20V, Positive-QTOF	splash10-0abi-9600000000-759d67ffd6e9a9faae27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl pimelimidate 40V, Positive-QTOF	splash10-0a4i-9000000000-3d1616cc1b2d7999e201	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl pimelimidate 10V, Negative-QTOF	splash10-0f79-1900000000-5ff2f5ae38fb3a89d24e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl pimelimidate 20V, Negative-QTOF	splash10-0zfr-7900000000-b11d103e291466eb66cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl pimelimidate 40V, Negative-QTOF	splash10-0a4l-9000000000-215a749dfd7c6fac30ee	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

19969502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dimethyl pimelimidate

METLIN ID

Not Available

PubChem Compound

65403

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 pimelimidate (HMDB0251389)

MOL for HMDB0251389 (Dimethyl pimelimidate)

3D MOL for HMDB0251389 (Dimethyl pimelimidate)

3D SDF for HMDB0251389 (Dimethyl pimelimidate)

3D-SDF for HMDB0251389 (Dimethyl pimelimidate)

PDB for HMDB0251389 (Dimethyl pimelimidate)

3D PDB for HMDB0251389 (Dimethyl pimelimidate)

SMILES for HMDB0251389 (Dimethyl pimelimidate)

INCHI for HMDB0251389 (Dimethyl pimelimidate)

Structure for HMDB0251389 (Dimethyl pimelimidate)

3D Structure for HMDB0251389 (Dimethyl pimelimidate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra