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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:22:01 UTC

Update Date

2021-09-14 15:48:20 UTC

HMDB ID

HMDB0012266

Secondary Accession Numbers

HMDB12266

Metabolite Identification

Common Name

N-Succinyl-2-amino-6-ketopimelate

Description

N-Succinyl-2-amino-6-ketopimelate, also known as N-succinyl-2-amino-6-oxo-L-pimelic acid or N-succinyl-L-2-amino-6-oxoheptanedioate, 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. N-Succinyl-2-amino-6-ketopimelate exists in all living organisms, ranging from bacteria to humans. N-Succinyl-2-amino-6-ketopimelate 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 N-succinyl-2-amino-6-ketopimelate a potential biomarker for the consumption of these foods. N-Succinyl-2-amino-6-ketopimelate 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 N-Succinyl-2-amino-6-ketopimelate.

Structure

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

HMDB0012266
     RDKit          3D
N-Succinyl-2-amino-6-ketopimelate
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.1868   -1.2297    3.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -0.4010    2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    0.1774    3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -0.0374    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.7437    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.4349    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    0.3346    1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.0261   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -0.7443   -0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5981   -0.0611   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    0.2820   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.1929   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.4649   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.9526   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    2.3241    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    2.8416    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940    2.5811    0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.0163   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.0884   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -2.1010    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    0.9664    3.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2782    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    1.0690    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.4587   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.8392    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -1.6656   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.0421    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -0.8031   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.7969   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -0.6027   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    0.7787   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.6839    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.1280   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907    1.8607    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -2.8614   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 17 34  1  0
 20 35  1  0
M  END


  Mrv0541 02241203542D          

 20 19  0  0  1  0            999 V2000
   13.4402  -10.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527  -10.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152  -10.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402   -9.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777  -10.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2027  -11.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152   -9.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0902  -10.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152  -12.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0902   -9.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777  -11.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0902   -7.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027   -8.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027  -10.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777  -11.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9151  -10.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027  -12.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402  -12.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012266

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1

> <INCHI_KEY>
SDVXSCSNVVZWDD-LURJTMIESA-N

> <FORMULA>
C11H15NO8

> <MOLECULAR_WEIGHT>
289.2387

> <EXACT_MASS>
289.079766461

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.89130639132303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.5543643370000001

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5101665516452125

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.776885951627914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.479432320786103

> <JCHEM_POLAR_SURFACE_AREA>
158.07

> <JCHEM_REFRACTIVITY>
61.57180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012266
     RDKit          3D
N-Succinyl-2-amino-6-ketopimelate
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.1868   -1.2297    3.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -0.4010    2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    0.1774    3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -0.0374    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.7437    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.4349    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    0.3346    1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.0261   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -0.7443   -0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5981   -0.0611   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    0.2820   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.1929   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.4649   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.9526   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    2.3241    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    2.8416    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940    2.5811    0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.0163   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.0884   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -2.1010    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    0.9664    3.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2782    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    1.0690    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.4587   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.8392    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -1.6656   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.0421    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -0.8031   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.7969   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -0.6027   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    0.7787   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.6839    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.1280   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907    1.8607    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -2.8614   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 17 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      25.088 -20.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.858 -18.784   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.548 -20.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.858 -16.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.088 -17.451   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.398 -18.784   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.778 -21.452   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.398 -16.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.548 -17.451   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.168 -20.118   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.548 -22.785   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      28.168 -17.451   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      21.238 -21.452   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      28.168 -14.783   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      22.778 -16.117   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.778 -18.784   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      27.398 -21.452   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.708 -20.118   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      22.778 -24.119   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      25.088 -22.785   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    8    5                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10   12                                                  
CONECT    7    3   13   11                                                  
CONECT    8    4   12   14                                                  
CONECT    9    5   15   16                                                  
CONECT   10    6   17   18                                                  
CONECT   11    7   19   20                                                  
CONECT   12    6    8                                                       
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0012266
HETATM    1  O1  UNL     1       3.187  -1.230   3.063  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.105  -0.401   2.840  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.770   0.177   3.897  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.483  -0.037   1.454  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.669  -0.744   0.417  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.224  -0.435   0.545  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.837   0.335   1.437  1.00  0.00           O  
HETATM    8  N1  UNL     1       1.304  -1.026  -0.358  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.127  -0.744  -0.261  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.598  -0.061  -1.502  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.050   0.282  -1.515  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.456   1.193  -0.387  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.906   1.465  -0.497  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.557   0.953  -1.428  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.534   2.324   0.485  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.886   2.842   1.422  1.00  0.00           O  
HETATM   17  O6  UNL     1      -5.894   2.581   0.384  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.841  -2.016  -0.048  1.00  0.00           C  
HETATM   19  O7  UNL     1      -0.182  -3.088  -0.017  1.00  0.00           O  
HETATM   20  O8  UNL     1      -2.190  -2.101   0.123  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.380   0.966   3.757  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.554  -0.278   1.339  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.357   1.069   1.323  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.049  -0.459  -0.575  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.799  -1.839   0.567  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.623  -1.666  -1.100  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.282  -0.042   0.590  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.448  -0.803  -2.342  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.047   0.797  -1.792  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.678  -0.603  -1.517  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.238   0.779  -2.511  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.291   0.684   0.580  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.859   2.128  -0.363  1.00  0.00           H  
HETATM   34  H14 UNL     1      -6.591   1.861   0.535  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.778  -2.861  -0.186  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7    8
CONECT    8    9   26
CONECT    9   10   18   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   34
CONECT   18   19   19   20
CONECT   20   35
END

HMDB0012266
     RDKit          3D
N-Succinyl-2-amino-6-ketopimelate
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.1868   -1.2297    3.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -0.4010    2.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    0.1774    3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -0.0374    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.7437    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.4349    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    0.3346    1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.0261   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -0.7443   -0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5981   -0.0611   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    0.2820   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.1929   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.4649   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.9526   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    2.3241    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    2.8416    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940    2.5811    0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.0163   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.0884   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -2.1010    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    0.9664    3.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2782    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    1.0690    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.4587   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.8392    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -1.6656   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.0421    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -0.8031   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.7969   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -0.6027   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    0.7787   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.6839    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.1280   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907    1.8607    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -2.8614   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 17 34  1  0
 20 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Succinyl-2-amino-6-oxo-L-pimelic acid	ChEBI
N-Succinyl-epsilon-keto-L-aminopimelic acid	ChEBI
N-Succinyl-L-2-amino-6-oxoheptanedioate	Kegg
N-Succinyl-L-2-amino-6-oxopimelate	Kegg
(S)-2-(Succinylamino)-6-oxoheptanedioate	Kegg
N-Succinyl-2-amino-6-oxo-L-pimelate	Generator
N-Succinyl-epsilon-keto-L-aminopimelate	Generator
N-Succinyl-L-2-amino-6-oxoheptanedioic acid	Generator
N-Succinyl-L-2-amino-6-oxopimelic acid	Generator
(S)-2-(Succinylamino)-6-oxoheptanedioic acid	Generator
N-Succinyl-2-amino-6-ketopimelic acid	Generator
(2S)-2-(3-carboxypropanamido)-6-Oxoheptanedioate	HMDB
(2S)-2-(3-carboxypropanamido)-6-Oxoheptanedioic acid	HMDB
L-2-succinylamino-6-Oxoheptanedioate	HMDB
L-2-succinylamino-6-Oxoheptanedioic acid	HMDB
N-Succinyl-2-L-amino-6-oxoheptanedioate	HMDB
N-Succinyl-2-L-amino-6-oxoheptanedioic acid	HMDB
Succinyl-epsilon-keto-alpha-aminopimelate	HMDB

Chemical Formula

C₁₁H₁₅NO₈

Average Molecular Weight

289.2387

Monoisotopic Molecular Weight

289.079766461

IUPAC Name

(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid

Traditional Name

(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1

InChI Key

SDVXSCSNVVZWDD-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
Tricarboxylic acid or derivatives
Alpha-keto acid
Fatty amide
Keto acid
Fatty acyl
N-acyl-amine
Alpha-hydroxy ketone
Carboxamide group
Secondary carboxylic acid amide
Ketone
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:35266 )

Ontology

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	1.41 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-0.55	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.57 m³·mol⁻¹	ChemAxon
Polarizability	25.89 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]+	168.869	31661259
DarkChem	[M-H]-	164.692	31661259
DeepCCS	[M+H]+	163.556	30932474
DeepCCS	[M-H]-	161.198	30932474
DeepCCS	[M-2H]-	194.084	30932474
DeepCCS	[M+Na]+	169.649	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	158.9	32859911
AllCCS	[M+NH4]+	164.6	32859911
AllCCS	[M+Na]+	165.4	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	162.6	32859911
AllCCS	[M+HCOO]-	163.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Succinyl-2-amino-6-ketopimelate	OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O	3875.6	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate	OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O	1954.4	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate	OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O	2585.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Succinyl-2-amino-6-ketopimelate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O	2499.2	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(=O)CCC[C@H](NC(=O)CCC(=O)O)C(=O)O	2442.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCC(=O)C(=O)O)NC(=O)CCC(=O)O	2484.7	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TMS,isomer #4	C[Si](C)(C)OC(=CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O	2562.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCC(=O)C(=O)O)C(=O)O	2518.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O	2450.2	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #10	C[Si](C)(C)OC(=CCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)O	2599.4	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C	2498.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O	2567.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C	2482.0	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(=O)CCC[C@H](NC(=O)CCC(=O)O)C(=O)O[Si](C)(C)C	2437.2	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(=CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)O[Si](C)(C)C	2545.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(=O)CCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C	2448.5	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC=C(O[Si](C)(C)C)C(=O)O)NC(=O)CCC(=O)O	2565.2	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCC(=O)C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C	2505.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2527.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCC=C(O[Si](C)(C)C)C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C	2589.5	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2543.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2456.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2590.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2524.0	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C	2584.5	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(=CCC[C@H](NC(=O)CCC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2533.7	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(=O)CCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2491.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(=CCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2563.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2541.5	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2511.3	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2882.4	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2508.3	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2484.7	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2751.5	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2528.4	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2549.1	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3019.1	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2596.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2575.1	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3037.4	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2538.4	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2511.1	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2973.6	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2505.5	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2553.3	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2694.7	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O	2785.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCC[C@H](NC(=O)CCC(=O)O)C(=O)O	2732.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCC(=O)C(=O)O)NC(=O)CCC(=O)O	2766.4	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O	2808.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCC(=O)C(=O)O)C(=O)O	2776.5	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2943.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3040.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2980.4	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3041.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2981.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCC[C@H](NC(=O)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2918.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(=CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	2989.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2942.2	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)NC(=O)CCC(=O)O	3025.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCC(=O)C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2982.3	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3180.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	3255.4	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3212.2	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3170.7	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3284.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.4	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3283.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(=CCC[C@H](NC(=O)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3178.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCC[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	3155.7	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(=CCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3211.6	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3398.0	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3121.8	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3226.2	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.9	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3196.3	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3403.7	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3146.7	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3294.5	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3476.1	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3198.3	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3318.4	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CCC[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)O[Si](C)(C)C(C)(C)C	3380.9	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CCC[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)O[Si](C)(C)C(C)(C)C	3108.9	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CCC[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)O[Si](C)(C)C(C)(C)C	3273.1	Standard polar	33892256
N-Succinyl-2-amino-6-ketopimelate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3567.2	Semi standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3282.1	Standard non polar	33892256
N-Succinyl-2-amino-6-ketopimelate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Succinyl-2-amino-6-ketopimelate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9880000000-0f0ff4f7e373c0b3162c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Succinyl-2-amino-6-ketopimelate GC-MS (3 TMS) - 70eV, Positive	splash10-00du-9408600000-fd466a0230c24aa5db92	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 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 - N-Succinyl-2-amino-6-ketopimelate 10V, Positive-QTOF	splash10-0fkc-0290000000-2cf1a6c8c873c44c176a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 20V, Positive-QTOF	splash10-0fdo-1970000000-e6da5433a70177935ddd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 40V, Positive-QTOF	splash10-05i3-7900000000-a6e1749a519577b39b0b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 10V, Negative-QTOF	splash10-007c-0190000000-cfcf85c3db41c68abca2	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 20V, Negative-QTOF	splash10-009g-1590000000-73abaab210b9727b9f16	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 40V, Negative-QTOF	splash10-0006-5910000000-b01ea1042bed0446bc1c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 10V, Positive-QTOF	splash10-0006-0790000000-d2b9c6f92d7b00453793	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 20V, Positive-QTOF	splash10-0abc-4930000000-f2f2e3269f8edd762cf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 40V, Positive-QTOF	splash10-0pb9-9700000000-787d11c10df4c3cb6d65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 10V, Negative-QTOF	splash10-000l-0590000000-2961efd3a4f8e021c893	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 20V, Negative-QTOF	splash10-002g-0960000000-6adfe9927596ba357d75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Succinyl-2-amino-6-ketopimelate 40V, Negative-QTOF	splash10-0006-9500000000-70678263ddcfe89f4fb6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

N-SUCCINYL-2-AMINO-6-KETOPIMELATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440349

PDB ID

Not Available

ChEBI ID

35266

Food Biomarker Ontology

Not Available

VMH ID

SL2A6O

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 N-Succinyl-2-amino-6-ketopimelate (HMDB0012266)

MOL for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

3D MOL for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

3D SDF for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

3D-SDF for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

PDB for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

3D PDB for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

SMILES for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

INCHI for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

Structure for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

3D Structure for HMDB0012266 (N-Succinyl-2-amino-6-ketopimelate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra