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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:35:06 UTC

HMDB ID

HMDB0001199

Secondary Accession Numbers

HMDB01199

Metabolite Identification

Common Name

N2-Succinyl-L-ornithine

Description

N2-Succinyl-L-ornithine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N2-Succinyl-L-ornithine exists in all living organisms, ranging from bacteria to humans. N2-Succinyl-L-ornithine 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-ornithine a potential biomarker for the consumption of these foods. N2-Succinyl-L-ornithine 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-ornithine.

Structure

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

HMDB0001199
     RDKit          3D
N2-Succinyl-L-ornithine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.4934    1.4718   -0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    0.9601   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.5155   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -1.0636   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.4015    0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5564   -1.0409    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.2620   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    0.9745   -0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9429   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -0.0044   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    1.0625   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.2157    0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    1.9852   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -0.5752    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.2357    2.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.0215    2.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    2.3857   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.5880    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    1.1705   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4862    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.7054    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -1.0404   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -2.1695   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -0.8779   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.6842    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.0522    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.4564    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -1.7025   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -0.6212   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.4280   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.8372   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -0.5607    3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  1
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END


  Mrv0541 02231218592D          

 16 15  0  0  1  0            999 V2000
    0.8047   -0.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8010    0.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    2.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    0.8731    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  1  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>
HMDB0001199

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

> <INCHI_KEY>
VWXQFHJBQHTHMK-LURJTMIESA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.2337

> <EXACT_MASS>
232.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.765175228727628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-4.065900625952266

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.086430528781067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3188365035952154

> <JCHEM_PKA_STRONGEST_BASIC>
9.904213305041136

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
53.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(2)-succinyl-L-ornithine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001199
     RDKit          3D
N2-Succinyl-L-ornithine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.4934    1.4718   -0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    0.9601   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.5155   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -1.0636   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.4015    0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5564   -1.0409    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.2620   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    0.9745   -0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9429   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -0.0044   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    1.0625   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.2157    0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    1.9852   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -0.5752    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.2357    2.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.0215    2.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    2.3857   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.5880    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    1.1705   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4862    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.7054    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -1.0404   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -2.1695   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -0.8779   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.6842    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.0522    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.4564    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -1.7025   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -0.6212   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.4280   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.8372   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -0.5607    3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  1
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  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       1.502  -1.446   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.495   0.099   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.163  -2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.835  -2.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.502   1.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.169  -1.446   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.835  -3.756   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.174  -1.446   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.170   2.409   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.835   2.409   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.501  -2.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.169   1.637   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.841  -1.446   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.501   2.409   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.494   3.947   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.834   1.630   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    HMDB0001199
HETATM    1  N1  UNL     1      -4.493   1.472  -0.068  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.151   0.960  -0.317  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.120  -0.516  -0.038  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.753  -1.064  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.716  -0.401   0.564  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.556  -1.041   0.187  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.600  -0.262  -0.348  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.423   0.974  -0.495  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.866  -0.943  -0.716  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.892  -0.004  -1.271  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.282   1.063  -0.350  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.822   1.216   0.814  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.229   1.985  -0.773  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.961  -0.575   2.006  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.174  -1.236   2.760  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.066  -0.022   2.609  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.610   2.386  -0.587  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.681   1.588   0.944  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.849   1.170  -1.360  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.468   1.486   0.360  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.474  -0.705   0.985  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.811  -1.040  -0.783  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.702  -2.169  -0.104  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.462  -0.878  -1.377  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.647   0.684   0.347  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.661  -2.052   0.323  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.241  -1.456   0.176  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.625  -1.703  -1.484  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.810  -0.621  -1.469  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.562   0.428  -2.232  1.00  0.00           H  
HETATM   31  H15 UNL     1       6.221   1.837  -0.654  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.650  -0.561   3.242  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   14   25
CONECT    6    7   26
CONECT    7    8    8    9
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   15   16
CONECT   16   32
END

HMDB0001199
     RDKit          3D
N2-Succinyl-L-ornithine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.4934    1.4718   -0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    0.9601   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.5155   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -1.0636   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.4015    0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5564   -1.0409    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -0.2620   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    0.9745   -0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9429   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -0.0044   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    1.0625   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.2157    0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    1.9852   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -0.5752    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.2357    2.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -0.0215    2.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    2.3857   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.5880    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    1.1705   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4862    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.7054    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -1.0404   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -2.1695   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -0.8779   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.6842    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.0522    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.4564    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -1.7025   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -0.6212   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.4280   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.8372   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -0.5607    3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  1
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid	ChEBI
(2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoate	Generator
N(2)-Succinylornithine	MeSH, HMDB

Chemical Formula

C₉H₁₆N₂O₅

Average Molecular Weight

232.2337

Monoisotopic Molecular Weight

232.105921632

IUPAC Name

(2S)-5-amino-2-(3-carboxypropanamido)pentanoic acid

Traditional Name

N(2)-succinyl-L-ornithine

CAS Registry Number

899816-95-6

SMILES

NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

InChI Key

VWXQFHJBQHTHMK-LURJTMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen 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-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N2-acyl-L-ornithine (CHEBI:27574 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001199)

Source

Endogenous

Endogenous (HMDB: HMDB0001199)

Microbe

Microbe (HMDB: HMDB0001199)
Escherichia coli (HMDB: HMDB0001199)

Exogenous

Exogenous (HMDB: HMDB0001199)

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

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001199)

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	19.3 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.55 m³·mol⁻¹	ChemAxon
Polarizability	22.77 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]+	154.91	31661259
DarkChem	[M-H]-	153.132	31661259
AllCCS	[M+H]+	150.716	32859911
AllCCS	[M-H]-	150.831	32859911
DeepCCS	[M+H]+	148.568	30932474
DeepCCS	[M-H]-	146.21	30932474
DeepCCS	[M-2H]-	180.801	30932474
DeepCCS	[M+Na]+	156.737	30932474
AllCCS	[M+H]+	150.7	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.4	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.	1.37 minutes	32390414
Predicted by Siyang on May 30, 2022	9.0759 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	384.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	426.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	238.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	59.8 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	45.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	267.0 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	243.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	865.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	554.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	50.1 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	675.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	761.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	515.6 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	422.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N2-Succinyl-L-ornithine	NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O	3232.4	Standard polar	33892256
N2-Succinyl-L-ornithine	NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O	2128.9	Standard non polar	33892256
N2-Succinyl-L-ornithine	NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O	2203.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N2-Succinyl-L-ornithine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN)C(=O)O	2129.9	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCN)NC(=O)CCC(=O)O	2094.6	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,1TMS,isomer #3	C[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O	2256.1	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCN)C(=O)O	2102.9	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN)C(=O)O[Si](C)(C)C	2172.0	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TMS,isomer #2	C[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O	2301.7	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN)C(=O)O)[Si](C)(C)C	2097.4	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TMS,isomer #4	C[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O[Si](C)(C)C	2270.8	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCN)N(C(=O)CCC(=O)O)[Si](C)(C)C	2114.4	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TMS,isomer #6	C[Si](C)(C)N(CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)[Si](C)(C)C	2430.2	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TMS,isomer #7	C[Si](C)(C)NCCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C	2258.6	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #1	C[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2311.1	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #1	C[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2330.9	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #1	C[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2803.1	Standard polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2140.0	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2222.9	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3213.0	Standard polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2469.8	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2378.1	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3050.1	Standard polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #4	C[Si](C)(C)NCCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2235.0	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #4	C[Si](C)(C)NCCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2378.9	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #4	C[Si](C)(C)NCCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2859.4	Standard polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCC(=O)O	2442.9	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCC(=O)O	2339.2	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)CCC(=O)O	2950.4	Standard polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #6	C[Si](C)(C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2249.5	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #6	C[Si](C)(C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2323.9	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #6	C[Si](C)(C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2827.2	Standard polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2408.2	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2384.8	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3035.8	Standard polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2465.7	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2388.2	Standard non polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2651.9	Standard polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #2	C[Si](C)(C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2236.9	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #2	C[Si](C)(C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2368.1	Standard non polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #2	C[Si](C)(C)NCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2498.4	Standard polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2419.6	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2449.2	Standard non polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2736.8	Standard polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2442.6	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2402.1	Standard non polar	33892256
N2-Succinyl-L-ornithine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	2694.3	Standard polar	33892256
N2-Succinyl-L-ornithine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2463.4	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2436.5	Standard non polar	33892256
N2-Succinyl-L-ornithine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2450.9	Standard polar	33892256
N2-Succinyl-L-ornithine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN)C(=O)O	2406.8	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN)NC(=O)CCC(=O)O	2365.3	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O	2514.7	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCN)C(=O)O	2355.1	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C	2636.7	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2793.2	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2608.4	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2735.6	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2607.9	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2876.7	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCC[C@@H](C(=O)O)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	2754.4	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2954.1	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2849.6	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC[C@H](NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2994.4	Standard polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.9	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2773.1	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.9	Standard polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3150.5	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2887.4	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3142.4	Standard polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC[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	2983.0	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC[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	2844.7	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC[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	3039.7	Standard polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCC(=O)O	3098.1	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCC(=O)O	2864.1	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CCC(=O)O	3084.4	Standard polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC[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	2951.6	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC[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	2807.1	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC[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	3023.5	Standard polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3096.2	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2874.3	Standard non polar	33892256
N2-Succinyl-L-ornithine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)O)[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3145.3	Standard polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3342.6	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3065.0	Standard non polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2974.3	Standard polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC[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	3132.1	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC[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	3010.8	Standard non polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC[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	2928.2	Standard polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3326.0	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3079.9	Standard non polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3024.3	Standard polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	3303.0	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	3046.5	Standard non polar	33892256
N2-Succinyl-L-ornithine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	3004.6	Standard polar	33892256
N2-Succinyl-L-ornithine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.8	Semi standard non polar	33892256
N2-Succinyl-L-ornithine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.0	Standard non polar	33892256
N2-Succinyl-L-ornithine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)N([C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2943.8	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-ornithine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ff0-9610000000-1af67530deea92b41b8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Succinyl-L-ornithine GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-9503000000-ccfda4708de94e54a1c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Succinyl-L-ornithine 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-ornithine 10V, Positive-QTOF	splash10-014i-1980000000-48dfa190961bff3d4c04	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 20V, Positive-QTOF	splash10-00kr-4910000000-147b5d055aa4df15832b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 40V, Positive-QTOF	splash10-05bu-9300000000-7753e2324c53fb1a9bbf	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 10V, Negative-QTOF	splash10-001i-1590000000-7220acde23393da31fcd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 20V, Negative-QTOF	splash10-03yr-2930000000-54b93844adeb0598b830	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 40V, Negative-QTOF	splash10-01p6-9400000000-2d2a7a13dc540aee65f1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 10V, Negative-QTOF	splash10-001i-0290000000-db7660f1ec05b2bb726a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 20V, Negative-QTOF	splash10-001i-0900000000-4b1a14f366c4d0264c29	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 40V, Negative-QTOF	splash10-052g-9200000000-118e5075d899afb63080	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 10V, Positive-QTOF	splash10-00lr-0590000000-4fdba4afafbe1d612426	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 20V, Positive-QTOF	splash10-014i-2900000000-2ac0bb0ec091959fa9ca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Succinyl-L-ornithine 40V, Positive-QTOF	splash10-000i-9100000000-8517f2f0a72964c5c39a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03582

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022485

KNApSAcK ID

Not Available

Chemspider ID

113025

KEGG Compound ID

C03415

BioCyc ID

N2-SUCCINYLORNITHINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6075

PubChem Compound

127370

PDB ID

Not Available

ChEBI ID

27574

Food Biomarker Ontology

Not Available

VMH ID

SUCORN

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-ornithine (HMDB0001199)

MOL for HMDB0001199 (N2-Succinyl-L-ornithine)

3D MOL for HMDB0001199 (N2-Succinyl-L-ornithine)

3D SDF for HMDB0001199 (N2-Succinyl-L-ornithine)

3D-SDF for HMDB0001199 (N2-Succinyl-L-ornithine)

PDB for HMDB0001199 (N2-Succinyl-L-ornithine)

3D PDB for HMDB0001199 (N2-Succinyl-L-ornithine)

SMILES for HMDB0001199 (N2-Succinyl-L-ornithine)

INCHI for HMDB0001199 (N2-Succinyl-L-ornithine)

Structure for HMDB0001199 (N2-Succinyl-L-ornithine)

3D Structure for HMDB0001199 (N2-Succinyl-L-ornithine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra