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

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:24 UTC
Update Date2022-08-31 21:48:32 UTC
Metabolite IDMMDBc0032920
Metabolite Identification
Common Name7,8-diaminononanoic acid
Description7,8-diaminononanoic acid, also known as 7,8-DAP or DAPA, 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. Based on a literature review very few articles have been published on 7,8-diaminononanoic acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be04da728>

Structure #1
  Mrv0541 02241207002D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be04da728>

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
Download

3D SDF for #<Metabolite:0x0000560be04da728>

Structure #1
  Mrv0541 02241207002D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032920

> <DATABASE_NAME>
MIME

> <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

> <FORMULA>
C9H20N2O2

> <MOLECULAR_WEIGHT>
188.2673

> <EXACT_MASS>
188.152477894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.871489528943158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-diaminononanoic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-1.9209886615753784

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.728429829552393

> <JCHEM_PKA_STRONGEST_BASIC>
9.969554860988813

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
51.29959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-diaminopelargonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be04da728>

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
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PDB for #<Metabolite:0x0000560be04da728>

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
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3D PDB for #<Metabolite:0x0000560be04da728>

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
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SMILES for #<Metabolite:0x0000560be04da728>

CC(N)C(N)CCCCCC(O)=O
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INCHI for #<Metabolite:0x0000560be04da728>

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)
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Synonyms
ValueSource
7,8-DAPChEBI
7,8-DAPAChEBI
7,8-DiaminononanoateChEBI
7,8-Diaminopelargonic acidChEBI
DAPChEBI
DAPAChEBI
7,8-DiaminopelargonateGenerator
7,8-Diaminononanoic acidGenerator
Molecular FormulaC9H20N2O2
Average Mass188.2673
Monoisotopic Mass188.152477894
IUPAC Name7,8-diaminononanoic acid
Traditional Name7,8-diaminopelargonic acid
CAS Registry Number21738-21-6
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 KeyKCEGBPIYGIWCDH-UHFFFAOYSA-N