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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:15:24 UTC

Update Date

2021-09-24 08:15:24 UTC

HMDB ID

HMDB0304236

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7,8-diaminopelargonate

Description

7,8-diaminononanoate, also known as 7,8-dap or 7,8-diaminopelargonic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, 7,8-diaminononanoate is considered to be a fatty acid lipid molecule. 7,8-diaminononanoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 7,8-diaminononanoate can be found in a number of food items such as devilfish, walnut, rapini, and swamp cabbage, which makes 7,8-diaminononanoate a potential biomarker for the consumption of these food products. 7,8-diaminononanoate exists in E.coli (prokaryote) and yeast (eukaryote).

Structure

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

HMDB0304236
     RDKit          3D
7,8-diaminopelargonate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.1319    0.3999    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.5870    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.0523    1.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -0.7547   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.1739   -1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7590    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.1953   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    0.1651   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    0.5251    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    0.5237    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.7413    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -1.7687    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.8243    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.1545    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.2268   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    1.3741    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    1.3474   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    1.9836    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.0748    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.4752    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.8172   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -1.6989   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.5356    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.7823   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.0276   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2498   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    0.8659   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.8742   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.1780    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    1.5297    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.7926    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784    1.3323    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -0.2617    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 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
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END

HMDB0304236
     RDKit          3D
7,8-diaminopelargonate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.1319    0.3999    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.5870    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.0523    1.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -0.7547   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.1739   -1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7590    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.1953   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    0.1651   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    0.5251    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    0.5237    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.7413    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -1.7687    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.8243    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.1545    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.2268   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    1.3741    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    1.3474   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    1.9836    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.0748    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.4752    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.8172   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -1.6989   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.5356    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.7823   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.0276   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2498   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    0.8659   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.8742   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.1780    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    1.5297    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.7926    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784    1.3323    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -0.2617    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 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
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.596   6.311   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       6.930   2.461   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1    8   10                                                  
CONECT    8    5    7   11                                                  
CONECT    9    6   12   13                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0304236
HETATM    1  C1  UNL     1      -4.132   0.400   0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.628   0.587   0.120  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.320   1.052   1.468  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.002  -0.755  -0.158  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.435  -1.174  -1.479  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.511  -0.759   0.000  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.194   0.195  -0.908  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.697   0.165  -0.727  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.120   0.525   0.654  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.593   0.524   0.901  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.282  -0.741   0.703  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.660  -1.769   0.368  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.649  -0.824   0.886  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.480  -0.155   0.974  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.374  -0.227  -0.815  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.665   1.374   0.063  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.379   1.347  -0.643  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.853   1.984   1.416  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.154   1.075   2.085  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.427  -1.475   0.572  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.257  -1.817  -1.433  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.651  -1.699  -1.950  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.290  -0.536   1.045  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.158  -1.782  -0.245  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.002   0.028  -1.976  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.121   1.250  -0.699  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.162   0.866  -1.455  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.005  -0.874  -0.960  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.668  -0.178   1.406  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.739   1.530   0.956  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.720   0.793   1.992  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.078   1.332   0.291  1.00  0.00           H  
HETATM   33  H20 UNL     1       6.271  -0.262   0.327  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19
CONECT    4    5    6   20
CONECT    5   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   13
CONECT   13   33
END

HMDB0304236
     RDKit          3D
7,8-diaminopelargonate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.1319    0.3999    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.5870    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.0523    1.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -0.7547   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.1739   -1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7590    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.1953   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    0.1651   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    0.5251    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    0.5237    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.7413    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -1.7687    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.8243    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.1545    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.2268   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649    1.3741    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    1.3474   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    1.9836    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    1.0748    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.4752    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -1.8172   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -1.6989   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.5356    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.7823   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.0276   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2498   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    0.8659   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.8742   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.1780    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    1.5297    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.7926    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784    1.3323    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -0.2617    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 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
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,8-DAP	ChEBI
7,8-DAPA	ChEBI
7,8-Diaminononanoate	ChEBI
7,8-Diaminopelargonic acid	ChEBI
DAP	ChEBI
DAPA	ChEBI
7,8-Diaminopelargonate	Generator
7,8-Diaminononanoic acid	Generator

Chemical Formula

C₉H₂₀N₂O₂

Average Molecular Weight

188.2673

Monoisotopic Molecular Weight

188.152477894

IUPAC Name

7,8-diaminononanoic acid

Traditional Name

7,8-diaminopelargonic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(N)CCCCCC(O)=O

InChI Identifier

InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)

InChI Key

KCEGBPIYGIWCDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Methyl-branched fatty acid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

amino fatty acid (CHEBI:2247 )
amino monocarboxylic acid (CHEBI:2247 )

Ontology

Not Available

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	-2.1	ALOGPS
logP	-1.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.73	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.3 m³·mol⁻¹	ChemAxon
Polarizability	21.87 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]+	145.771	32859911
AllCCS	[M+H-H2O]+	142.065	32859911
AllCCS	[M+Na]+	150.209	32859911
AllCCS	[M+NH4]+	149.217	32859911
AllCCS	[M-H]-	144.01	32859911
AllCCS	[M+Na-2H]-	145.354	32859911
AllCCS	[M+HCOO]-	146.919	32859911
DeepCCS	[M+H]+	144.331	30932474
DeepCCS	[M-H]-	140.504	30932474
DeepCCS	[M-2H]-	177.553	30932474
DeepCCS	[M+Na]+	153.22	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7,8-diaminopelargonate,2TMS,isomer #1	CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C	1861.5	Semi standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #1	CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C	1885.7	Standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #1	CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C	2664.9	Standard polar	33892256
7,8-diaminopelargonate,2TMS,isomer #2	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1860.9	Semi standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #2	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1885.4	Standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #2	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2648.2	Standard polar	33892256
7,8-diaminopelargonate,2TMS,isomer #3	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C	1934.6	Semi standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #3	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C	1883.9	Standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #3	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C	2313.4	Standard polar	33892256
7,8-diaminopelargonate,2TMS,isomer #4	CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2022.3	Semi standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #4	CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1951.6	Standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #4	CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2683.6	Standard polar	33892256
7,8-diaminopelargonate,2TMS,isomer #5	CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2035.4	Semi standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #5	CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1955.4	Standard non polar	33892256
7,8-diaminopelargonate,2TMS,isomer #5	CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2648.6	Standard polar	33892256
7,8-diaminopelargonate,3TMS,isomer #1	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1939.0	Semi standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #1	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2000.2	Standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #1	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2074.3	Standard polar	33892256
7,8-diaminopelargonate,3TMS,isomer #2	CC(C(N)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2031.4	Semi standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #2	CC(C(N)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2063.9	Standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #2	CC(C(N)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2520.0	Standard polar	33892256
7,8-diaminopelargonate,3TMS,isomer #3	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2037.3	Semi standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #3	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2071.4	Standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #3	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2469.0	Standard polar	33892256
7,8-diaminopelargonate,3TMS,isomer #4	CC(C(CCCCCC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2112.0	Semi standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #4	CC(C(CCCCCC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2043.7	Standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #4	CC(C(CCCCCC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2255.8	Standard polar	33892256
7,8-diaminopelargonate,3TMS,isomer #5	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2127.7	Semi standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #5	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2036.1	Standard non polar	33892256
7,8-diaminopelargonate,3TMS,isomer #5	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2239.6	Standard polar	33892256
7,8-diaminopelargonate,4TMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2122.3	Semi standard non polar	33892256
7,8-diaminopelargonate,4TMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2147.6	Standard non polar	33892256
7,8-diaminopelargonate,4TMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2056.3	Standard polar	33892256
7,8-diaminopelargonate,4TMS,isomer #2	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2138.0	Semi standard non polar	33892256
7,8-diaminopelargonate,4TMS,isomer #2	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2143.4	Standard non polar	33892256
7,8-diaminopelargonate,4TMS,isomer #2	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2043.3	Standard polar	33892256
7,8-diaminopelargonate,4TMS,isomer #3	CC(C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2279.4	Semi standard non polar	33892256
7,8-diaminopelargonate,4TMS,isomer #3	CC(C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2180.2	Standard non polar	33892256
7,8-diaminopelargonate,4TMS,isomer #3	CC(C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2205.8	Standard polar	33892256
7,8-diaminopelargonate,5TMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2346.4	Semi standard non polar	33892256
7,8-diaminopelargonate,5TMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2262.0	Standard non polar	33892256
7,8-diaminopelargonate,5TMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2019.0	Standard polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	2325.1	Semi standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	2304.1	Standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	2734.9	Standard polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #2	CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2326.3	Semi standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #2	CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2310.1	Standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #2	CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2696.0	Standard polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	2408.6	Semi standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	2317.9	Standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	2462.4	Standard polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #4	CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2454.4	Semi standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #4	CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2367.2	Standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #4	CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2722.8	Standard polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #5	CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2435.3	Semi standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #5	CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2359.8	Standard non polar	33892256
7,8-diaminopelargonate,2TBDMS,isomer #5	CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2674.2	Standard polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2596.1	Semi standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2559.9	Standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2420.1	Standard polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #2	CC(C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2721.5	Semi standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #2	CC(C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2641.7	Standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #2	CC(C(N)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2684.3	Standard polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #3	CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2700.0	Semi standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #3	CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2635.8	Standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #3	CC(N)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2629.1	Standard polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #4	CC(C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2795.5	Semi standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #4	CC(C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2633.6	Standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #4	CC(C(CCCCCC(=O)O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2519.2	Standard polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #5	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.3	Semi standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #5	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2611.9	Standard non polar	33892256
7,8-diaminopelargonate,3TBDMS,isomer #5	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2512.9	Standard polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.6	Semi standard non polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.5	Standard non polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2489.3	Standard polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3016.4	Semi standard non polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2823.6	Standard non polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2481.8	Standard polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #3	CC(C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3139.3	Semi standard non polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #3	CC(C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.2	Standard non polar	33892256
7,8-diaminopelargonate,4TBDMS,isomer #3	CC(C(CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2536.2	Standard polar	33892256
7,8-diaminopelargonate,5TBDMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.7	Semi standard non polar	33892256
7,8-diaminopelargonate,5TBDMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.1	Standard non polar	33892256
7,8-diaminopelargonate,5TBDMS,isomer #1	CC(C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2529.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-diaminopelargonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9200000000-fd0faf23da0cbcd41210	2016-09-22	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 - 7,8-diaminopelargonate 10V, Positive-QTOF	splash10-0fk9-0900000000-39e0da306191504f1d68	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 20V, Positive-QTOF	splash10-0fmi-0900000000-a82a50cebd045c97de7a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 40V, Positive-QTOF	splash10-01t9-9800000000-c5d5b7d14b667632e6d9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 10V, Negative-QTOF	splash10-000i-0900000000-b1acc9015cbd51ded6a6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 20V, Negative-QTOF	splash10-00ku-1900000000-d93aaa190ec6fc69ae55	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 40V, Negative-QTOF	splash10-0a4l-9600000000-c2b5f7eab5c98e05698b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 10V, Positive-QTOF	splash10-00dr-0900000000-4b3f8bf19bc57391e0df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 20V, Positive-QTOF	splash10-0nba-8900000000-1f5731eeab1952ed8e86	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 40V, Positive-QTOF	splash10-0a5d-9200000000-b93fffc3d8ed727c4abc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 10V, Negative-QTOF	splash10-000i-0900000000-d21a66b2d0094d0082ca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 20V, Negative-QTOF	splash10-000l-1900000000-074fb3990cbfd1d68a3a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-diaminopelargonate 40V, Negative-QTOF	splash10-0006-9300000000-e973f7f13c9147ebb191	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

652

PDB ID

Not Available

ChEBI ID

2247

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 7,8-diaminopelargonate (HMDB0304236)

MOL for HMDB0304236 (7,8-diaminopelargonate)

3D MOL for HMDB0304236 (7,8-diaminopelargonate)

3D SDF for HMDB0304236 (7,8-diaminopelargonate)

3D-SDF for HMDB0304236 (7,8-diaminopelargonate)

PDB for HMDB0304236 (7,8-diaminopelargonate)

3D PDB for HMDB0304236 (7,8-diaminopelargonate)

SMILES for HMDB0304236 (7,8-diaminopelargonate)

INCHI for HMDB0304236 (7,8-diaminopelargonate)

Structure for HMDB0304236 (7,8-diaminopelargonate)

3D Structure for HMDB0304236 (7,8-diaminopelargonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra