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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001180

Secondary Accession Numbers

HMDB01180

Metabolite Identification

Common Name

N2-Succinyl-L-glutamic acid 5-semialdehyde

Description

N2-Succinyl-L-glutamic acid 5-semialdehyde, also known as N-(3-carboxypropanoyl)-5-oxo-L-norvaline or (2S)-2-(3-carboxypropanoylamino)-5-oxopentanoate, 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. N2-Succinyl-L-glutamic acid 5-semialdehyde exists in all living organisms, ranging from bacteria to humans. N2-Succinyl-L-glutamic acid 5-semialdehyde has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N2-succinyl-L-glutamic acid 5-semialdehyde a potential biomarker for the consumption of these foods. N2-Succinyl-L-glutamic acid 5-semialdehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on N2-Succinyl-L-glutamic acid 5-semialdehyde.

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>
HMDB0001180

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₉H₁₃NO₆

Average Molecular Weight

231.2026

Monoisotopic Molecular Weight

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001180)

Source

Endogenous

Endogenous (HMDB: HMDB0001180)

Microbe

Microbe (HMDB: HMDB0001180)
Escherichia coli (HMDB: HMDB0001180)

Exogenous

Exogenous (HMDB: HMDB0001180)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Arginine Metabolism (PathBank: SMP0121274)

Role

Not Available

Physical Properties

State

Solid

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
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.514	31661259
DarkChem	[M-H]-	150.801	31661259
AllCCS	[M+H]+	150.356	32859911
AllCCS	[M-H]-	149.271	32859911
DeepCCS	[M+H]+	148.095	30932474
DeepCCS	[M-H]-	145.737	30932474
DeepCCS	[M-2H]-	179.719	30932474
DeepCCS	[M+Na]+	154.565	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.3	32859911
AllCCS	[M-H]-	149.3	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.72 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2901 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	242.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	935.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	236.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	244.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	288.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	383.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	594.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	150.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	867.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	539.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	344.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N2-Succinyl-L-glutamic acid 5-semialdehyde	OC(=O)CCC(=O)N[C@@H](CCC=O)C(O)=O	3385.0	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde	OC(=O)CCC(=O)N[C@@H](CCC=O)C(O)=O	1674.1	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde	OC(=O)CCC(=O)N[C@@H](CCC=O)C(O)=O	2098.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N2-Succinyl-L-glutamic acid 5-semialdehyde,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=O)C(=O)O	2047.5	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC=O)NC(=O)CCC(=O)O	2019.8	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,1TMS,isomer #3	C[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O)C(=O)O	2193.4	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCC=O)C(=O)O	2008.7	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=O)C(=O)O[Si](C)(C)C	2074.2	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TMS,isomer #2	C[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O	2240.1	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=O)C(=O)O)[Si](C)(C)C	2030.4	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TMS,isomer #4	C[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O)C(=O)O[Si](C)(C)C	2200.9	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC=O)N(C(=O)CCC(=O)O)[Si](C)(C)C	2039.9	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TMS,isomer #6	C[Si](C)(C)OC=CC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C	2188.9	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2227.2	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2167.8	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2651.7	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2060.9	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2096.5	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2366.1	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #3	C[Si](C)(C)OC=CC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2174.5	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #3	C[Si](C)(C)OC=CC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2256.2	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #3	C[Si](C)(C)OC=CC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2735.4	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #4	C[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2181.9	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #4	C[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2202.4	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TMS,isomer #4	C[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2708.8	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,4TMS,isomer #1	C[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2194.7	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,4TMS,isomer #1	C[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2225.9	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,4TMS,isomer #1	C[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2412.2	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=O)C(=O)O	2294.2	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC=O)NC(=O)CCC(=O)O	2250.7	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O)C(=O)O	2443.5	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCC=O)C(=O)O	2244.9	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=O)C(=O)O[Si](C)(C)C(C)(C)C	2513.7	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2679.3	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=O)C(=O)O)[Si](C)(C)C(C)(C)C	2506.7	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2615.4	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC=O)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2513.2	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2650.2	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2815.2	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2780.3	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2862.8	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2748.3	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2680.2	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2704.2	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2849.2	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2806.4	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2922.5	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2821.3	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2758.2	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2907.6	Standard polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3005.9	Semi standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2949.4	Standard non polar	33892256
N2-Succinyl-L-glutamic acid 5-semialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2773.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rf-8920000000-de0373c383031c38b98d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-9616000000-e905acfb4421fd9a292d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 10V, Positive-QTOF	splash10-03di-1980000000-74015f7ab3858792898c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 20V, Positive-QTOF	splash10-01q0-5910000000-c37e86034167b574deb2	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 40V, Positive-QTOF	splash10-0a6u-9300000000-4a69a3cdc96a6c8c5c40	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 10V, Negative-QTOF	splash10-001i-1590000000-5a28fbbff5308518ce1c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 20V, Negative-QTOF	splash10-02ai-3930000000-12821be6f464ccdfdba0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 40V, Negative-QTOF	splash10-0006-9300000000-2070a656d13619fb7663	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 10V, Negative-QTOF	splash10-001i-0940000000-35df590442ab1a397fe5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 20V, Negative-QTOF	splash10-001i-1900000000-83f2a9a6139a500e1003	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 40V, Negative-QTOF	splash10-0006-9200000000-17d7da9cc45b62f99d3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 10V, Positive-QTOF	splash10-01q9-1960000000-85670ee0fecf4ac3dac5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 20V, Positive-QTOF	splash10-03e9-6900000000-0512be8e49ae1f997efb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-glutamic acid 5-semialdehyde 40V, Positive-QTOF	splash10-0bu9-9200000000-be239b2adadd42989b15	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

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

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

VMH ID

SUCGSA

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 N2-Succinyl-L-glutamic acid 5-semialdehyde (HMDB0001180)

MOL for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

3D MOL for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

3D SDF for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

3D-SDF for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

PDB for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

3D PDB for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

SMILES for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

INCHI for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

Structure for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

3D Structure for HMDB0001180 (N2-Succinyl-L-glutamic acid 5-semialdehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra