MiMeDB: Showing metabocard for 7,8-diaminononanoic acid (MMDBc0032920)

Plant

Animal

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:27:24 UTC

Update Date

2025-10-07 16:07:52 UTC

Metabolite ID

MMDBc0032920

Metabolite Identification

Common Name

7,8-diaminononanoic acid

Description

7,8-diaminononanoic acid is a non-proteinogenic amino acid. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.

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

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

Molecular Formula

C₉H₂₀N₂O₂

Average Mass

188.2673

Monoisotopic Mass

188.152477894

IUPAC Name

7,8-diaminononanoic acid

Traditional Name

7,8-diaminopelargonic acid

CAS Registry Number

21738-21-6

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.94 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9200000000-fd0faf23da0cbcd41210	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0900000000-39e0da306191504f1d68	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fmi-0900000000-a82a50cebd045c97de7a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-9800000000-c5d5b7d14b667632e6d9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-b1acc9015cbd51ded6a6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ku-1900000000-d93aaa190ec6fc69ae55	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9600000000-c2b5f7eab5c98e05698b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-0900000000-4b3f8bf19bc57391e0df	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0nba-8900000000-1f5731eeab1952ed8e86	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5d-9200000000-b93fffc3d8ed727c4abc	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-d21a66b2d0094d0082ca	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-1900000000-074fb3990cbfd1d68a3a	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-e973f7f13c9147ebb191	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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	479.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	404.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	56.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	255.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	265.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	224.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	488.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	874.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	283.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	146.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	588.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	161.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	69.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	390.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	777.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	74.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	203.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	533.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	624.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	7,8-diaminononanoic acid_TMS_1	CC(N)C(N)CCCCCC(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1763.38
Gas Chromatography	7,8-diaminononanoic acid_TMS_2	CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O	standard non polar	2025-10-24	1587.54
Gas Chromatography	7,8-diaminononanoic acid_TMS_3	CC(N)C(CCCCCC(=O)O)N[Si](C)(C)C	standard non polar	2025-10-24	1960.2
Gas Chromatography	7,8-diaminononanoic acid_TMS_4	CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1628.3
Gas Chromatography	7,8-diaminononanoic acid_TMS_5	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	standard non polar	2025-10-24	1972.71
Gas Chromatography	7,8-diaminononanoic acid_TMS_6	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C	standard non polar	2025-10-24	2053.27
Gas Chromatography	7,8-diaminononanoic acid_TMS_7	CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2250.85
Gas Chromatography	7,8-diaminononanoic acid_TMS_8	CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1951.73
Gas Chromatography	7,8-diaminononanoic acid_TMS_9	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	standard non polar	2025-10-24	2282.3
Gas Chromatography	7,8-diaminononanoic acid_TMS_10	CC(C(N)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2888.35
Gas Chromatography	7,8-diaminononanoic acid_TMS_11	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2197.85
Gas Chromatography	7,8-diaminononanoic acid_TMS_12	CC(C(CCCCCC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1744.32
Gas Chromatography	7,8-diaminononanoic acid_TMS_13	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2188.44
Gas Chromatography	7,8-diaminononanoic acid_TMS_14	CC(C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1572.39
Gas Chromatography	7,8-diaminononanoic acid_TMS_15	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1684.15
Gas Chromatography	7,8-diaminononanoic acid_TMS_16	CC(C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1953.79
Gas Chromatography	7,8-diaminononanoic acid_TMS_17	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	standard non polar	2025-10-24	2022.87
Gas Chromatography	7,8-diaminononanoic acid_TMS_1	CC(N)C(N)CCCCCC(=O)O[Si](C)(C)C	standard polar	2025-10-24	2237.93
Gas Chromatography	7,8-diaminononanoic acid_TMS_2	CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O	standard polar	2025-10-24	2240.47
Gas Chromatography	7,8-diaminononanoic acid_TMS_3	CC(N)C(CCCCCC(=O)O)N[Si](C)(C)C	standard polar	2025-10-24	2106.03
Gas Chromatography	7,8-diaminononanoic acid_TMS_4	CC(N[Si](C)(C)C)C(N)CCCCCC(=O)O[Si](C)(C)C	standard polar	2025-10-24	2276.51
Gas Chromatography	7,8-diaminononanoic acid_TMS_5	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	standard polar	2025-10-24	1896.3
Gas Chromatography	7,8-diaminononanoic acid_TMS_6	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N[Si](C)(C)C	standard polar	2025-10-24	1898.23
Gas Chromatography	7,8-diaminononanoic acid_TMS_7	CC(C(N)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2397.16
Gas Chromatography	7,8-diaminononanoic acid_TMS_8	CC(N)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2065.05
Gas Chromatography	7,8-diaminononanoic acid_TMS_9	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	standard polar	2025-10-24	1767.02
Gas Chromatography	7,8-diaminononanoic acid_TMS_10	CC(C(N)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2159.24
Gas Chromatography	7,8-diaminononanoic acid_TMS_11	CC(N)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1999.96
Gas Chromatography	7,8-diaminononanoic acid_TMS_12	CC(C(CCCCCC(=O)O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2198.54
Gas Chromatography	7,8-diaminononanoic acid_TMS_13	CC(N[Si](C)(C)C)C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2047.47
Gas Chromatography	7,8-diaminononanoic acid_TMS_14	CC(C(CCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	876.505
Gas Chromatography	7,8-diaminononanoic acid_TMS_15	CC(N[Si](C)(C)C)C(CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1238.47
Gas Chromatography	7,8-diaminononanoic acid_TMS_16	CC(C(CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2306.21
Gas Chromatography	7,8-diaminononanoic acid_TMS_17	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	standard polar	2025-10-24	2049.04

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	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0304236

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

CMMC Knowledgebase

Not Available

General References

Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]
Authors unspecified: Ongoing and future developments at the Universal Protein Resource. Nucleic Acids Res. 2011 Jan;39(Database issue):D214-9. doi: 10.1093/nar/gkq1020. Epub 2010 Nov 4. [PubMed:21051339 ]

Showing metabocard for 7,8-diaminononanoic acid (MMDBc0032920)

MOL for #<Metabolite:0x00007f9ad1aafeb0>

3D MOL for #<Metabolite:0x00007f9ad1aafeb0>

3D SDF for #<Metabolite:0x00007f9ad1aafeb0>

3D-SDF for #<Metabolite:0x00007f9ad1aafeb0>

PDB for #<Metabolite:0x00007f9ad1aafeb0>

3D PDB for #<Metabolite:0x00007f9ad1aafeb0>

SMILES for #<Metabolite:0x00007f9ad1aafeb0>

INCHI for #<Metabolite:0x00007f9ad1aafeb0>

Structure for #<Metabolite:0x00007f9ad1aafeb0>

3D Structure for #<Metabolite:0x00007f9ad1aafeb0>