MiMeDB: Showing metabocard for N2-Succinyl-L-glutamic acid 5-semialdehyde (MMDBc0029581)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:33:07 UTC

Update Date

2022-08-31 13:48:56 UTC

Metabolite ID

MMDBc0029581

Metabolite Identification

Common Name

N2-Succinyl-L-glutamic acid 5-semialdehyde

Description

N2-Succinyl-L-glutamic acid 5-semialdehyde is a substrate for Succinate semialdehyde dehydrogenase (mitochondrial) and Ornithine aminotransferase (mitochondrial).

Structure

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

HMDB0001180
     RDKit          3D
N2-Succinyl-L-glutamic acid 5-semialdehyde
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.7717    0.4391   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    0.9004   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    1.5023    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.5200    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.4343    0.3304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0946    0.1441   -0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.2077   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -1.0397    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.3582   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -0.2064   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.1064    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.2946    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.9220    1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -1.4269   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -1.6797   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -2.1009    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    0.8717   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    2.0937    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.2597   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.0853    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.0745    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.0732    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.8307   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.1188   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.4745   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.3600   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.2862   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.7670    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -3.1194    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
M  END


  Mrv0541 02231218582D          

 16 15  0  0  1  0            999 V2000
    0.7529   -0.6996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7566    0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -1.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    2.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029581

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CCC(=O)N[C@@H](CCC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1

> <INCHI_KEY>
XTOKIEIBKARFSZ-LURJTMIESA-N

> <FORMULA>
C9H13NO6

> <MOLECULAR_WEIGHT>
231.2026

> <EXACT_MASS>
231.074287153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.37860512241898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.4467689220000002

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.205500664285123

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.378968984137975

> <JCHEM_PKA_STRONGEST_BASIC>
-1.479960138445596

> <JCHEM_POLAR_SURFACE_AREA>
120.77000000000001

> <JCHEM_REFRACTIVITY>
50.699400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001180
     RDKit          3D
N2-Succinyl-L-glutamic acid 5-semialdehyde
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.7717    0.4391   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    0.9004   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    1.5023    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.5200    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.4343    0.3304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0946    0.1441   -0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.2077   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -1.0397    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.3582   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -0.2064   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.1064    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.2946    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.9220    1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -1.4269   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -1.6797   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -2.1009    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    0.8717   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    2.0937    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.2597   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.0853    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.0745    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.0732    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.8307   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.1188   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.4745   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.3600   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.2862   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.7670    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -3.1194    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.405  -1.306   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.412   0.241   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.078  -2.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.747  -2.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.427   1.781   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.263  -1.313   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.074  -1.284   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.732  -3.613   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.092   2.555   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.754   2.562   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.590  -2.087   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.235   1.781   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.598  -3.627   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.562   2.555   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.896   1.781   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.576   4.102   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7    8                                                  
CONECT    5    2    9   10                                                  
CONECT    6    3   11                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5   12                                                       
CONECT   10    5                                                            
CONECT   11    6   13                                                       
CONECT   12    9   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0001180
HETATM    1  O1  UNL     1      -4.772   0.439  -0.319  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.703   0.900  -0.652  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.733   1.502   0.303  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.950   0.520   1.094  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.107  -0.434   0.330  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.095   0.144  -0.499  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.256  -0.208  -0.300  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.574  -1.040   0.615  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.326   0.358  -1.125  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.683  -0.206  -0.738  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.981   0.106   0.673  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.997   1.295   1.086  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.250  -0.922   1.583  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.946  -1.427  -0.437  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.727  -1.680  -1.644  1.00  0.00           O  
HETATM   16  O6  UNL     1      -2.997  -2.101   0.162  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.446   0.872  -1.698  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.342   2.094   1.055  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.124   2.260  -0.227  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.674  -0.085   1.689  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.350   1.074   1.845  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.595  -1.073   1.095  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.282   0.831  -1.266  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.103   0.119  -2.191  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.411   1.475  -0.966  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.438   0.360  -1.359  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.767  -1.286  -0.901  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.962  -0.767   2.559  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.909  -3.119   0.233  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   14   22
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   12   13
CONECT   13   28
CONECT   14   15   15   16
CONECT   16   29
END

HMDB0001180
     RDKit          3D
N2-Succinyl-L-glutamic acid 5-semialdehyde
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.7717    0.4391   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    0.9004   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    1.5023    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.5200    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.4343    0.3304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0946    0.1441   -0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.2077   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -1.0397    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.3582   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -0.2064   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.1064    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    1.2946    1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.9220    1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -1.4269   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -1.6797   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -2.1009    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    0.8717   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    2.0937    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.2597   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.0853    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.0745    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.0732    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.8307   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.1188   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.4745   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.3600   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.2862   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.7670    2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -3.1194    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
M  END

Synonyms

Value	Source
(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid	ChEBI
N-(3-Carboxypropanoyl)-5-oxo-L-norvaline	ChEBI
N-Succinyl-L-glutamate 5-semialdehyde	ChEBI
(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoate	Generator
N-Succinyl-L-glutamic acid 5-semialdehyde	Generator
N2-Succinyl-L-glutamate 5-semialdehyde	Generator

Molecular Formula

C₉H₁₃NO₆

Average Mass

231.2026

Monoisotopic Mass

231.074287153

IUPAC Name

(2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid

Traditional Name

(2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(=O)N[C@@H](CCC=O)C(O)=O

InChI Identifier

InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1

InChI Key

XTOKIEIBKARFSZ-LURJTMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Alpha-hydrogen aldehyde
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Aldehyde
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid monoamide (CHEBI:27657 )
glutamic semialdehyde (CHEBI:27657 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.57 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-1.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	50.7 m³·mol⁻¹	ChemAxon
Polarizability	21.38 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	splash10-06rf-8920000000-de0373c383031c38b98d	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-9616000000-e905acfb4421fd9a292d	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1980000000-74015f7ab3858792898c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q0-5910000000-c37e86034167b574deb2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9300000000-4a69a3cdc96a6c8c5c40	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1590000000-5a28fbbff5308518ce1c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ai-3930000000-12821be6f464ccdfdba0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-2070a656d13619fb7663	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0940000000-35df590442ab1a397fe5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-83f2a9a6139a500e1003	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-17d7da9cc45b62f99d3b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-1960000000-85670ee0fecf4ac3dac5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-6900000000-0512be8e49ae1f997efb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bu9-9200000000-be239b2adadd42989b15	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

Metabolic Reactions

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
Bacteria	Proteobacteria	136	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; River trout	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	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

HMDB0001180

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022470

KNApSAcK ID

Not Available

Chemspider ID

389690

KEGG Compound ID

C05932

BioCyc ID

CPD-822

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6061

PubChem Compound

440848

PDB ID

Not Available

ChEBI ID

27657

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N2-Succinyl-L-glutamic acid 5-semialdehyde (MMDBc0029581)

MOL for #<Metabolite:0x00007fecec573f88>

3D MOL for #<Metabolite:0x00007fecec573f88>

3D SDF for #<Metabolite:0x00007fecec573f88>

3D-SDF for #<Metabolite:0x00007fecec573f88>

PDB for #<Metabolite:0x00007fecec573f88>

3D PDB for #<Metabolite:0x00007fecec573f88>

SMILES for #<Metabolite:0x00007fecec573f88>

INCHI for #<Metabolite:0x00007fecec573f88>

Structure for #<Metabolite:0x00007fecec573f88>

3D Structure for #<Metabolite:0x00007fecec573f88>