MiMeDB: Showing metabocard for N2-Succinyl-L-ornithine (MMDBc0029587)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:33:22 UTC

Update Date

2024-10-13 13:46:43 UTC

Metabolite ID

MMDBc0029587

Metabolite Identification

Common Name

N2-Succinyl-L-ornithine

Description

N2-Succinyl-L-ornithine is a substrate for Ornithine aminotransferase (mitochondrial).

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>
MMDBc0029587

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₉H₁₆N₂O₅

Average Mass

232.2337

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ff0-9610000000-1af67530deea92b41b8f	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-9503000000-ccfda4708de94e54a1c3	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1980000000-48dfa190961bff3d4c04	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4910000000-147b5d055aa4df15832b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05bu-9300000000-7753e2324c53fb1a9bbf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1590000000-7220acde23393da31fcd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03yr-2930000000-54b93844adeb0598b830	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p6-9400000000-2d2a7a13dc540aee65f1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0290000000-db7660f1ec05b2bb726a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-4b1a14f366c4d0264c29	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-9200000000-118e5075d899afb63080	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0590000000-4fdba4afafbe1d612426	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2900000000-2ac0bb0ec091959fa9ca	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9100000000-8517f2f0a72964c5c39a	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0007960	N2-Succinyl-L-arginine	N2-Succinyl-L-ornithine	Not Available	VMH	30371894
MMDBr0007964	Oxoglutaric acid	L-Glutamic acid	Not Available	VMH	30371894
MMDBr0008270	Ornithine	N2-Succinyl-L-ornithine	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	270	Human ; Human feces; Human sputum; Human unknown; Human feces; pleural fluid plaque; bal; Human stool; Human pleural fluid plaque; Pig ; Human dental plaque; Human nasal swab	Unknown; Metabolic reconstruction
Bacteria	Actinobacteria	78	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Human nasopharyngeal swab	Metabolic reconstruction
Bacteria	Firmicutes	173	Human ; Human feces; Pig ; Human subgingival plaque; Cattle	Metabolic reconstruction
Bacteria	Bacteroidetes	98	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human subgingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	2	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001199

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

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N2-Succinyl-L-ornithine (MMDBc0029587)

MOL for #<Metabolite:0x00007fdb48024218>

3D MOL for #<Metabolite:0x00007fdb48024218>

3D SDF for #<Metabolite:0x00007fdb48024218>

3D-SDF for #<Metabolite:0x00007fdb48024218>

PDB for #<Metabolite:0x00007fdb48024218>

3D PDB for #<Metabolite:0x00007fdb48024218>

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INCHI for #<Metabolite:0x00007fdb48024218>

Structure for #<Metabolite:0x00007fdb48024218>

3D Structure for #<Metabolite:0x00007fdb48024218>