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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:57:11 UTC

Update Date

2021-09-26 22:56:18 UTC

HMDB ID

HMDB0246929

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid

Description

(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-5-[(4-amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246929
     RDKit          3D
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
   -2.9425   -1.5888    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.6662    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.7356    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    1.3036    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.6696   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.1203   -0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    0.9468    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.3982    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.6473   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -1.1080   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -0.5443   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -1.0942   -1.2699 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2419   -0.5181   -1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -2.4724   -1.5142 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8625    0.4963    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    1.1203    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    0.8124    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    2.2167    1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.9539    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -0.9936    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -0.2166    0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -2.1009   -0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -2.1965    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -2.0817   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -0.7118    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    1.3906    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    0.7885   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    2.3950    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.3709    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.6448    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -1.1313   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.9408   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    3.0951    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.7805    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554   -1.9862   -1.4574 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
M  CHG  2  12   1  14  -1
M  END


  Mrv1652309112101572D          

 22 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_ID>
HMDB0246929

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(=O)NC1=CC(C(O)=O)=C(C=C1)[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
AHFFWTMLFDZSOF-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O7

> <MOLECULAR_WEIGHT>
311.25

> <EXACT_MASS>
311.075349771

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.56537494289148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-amino-4-carboxybutanamido)-2-nitrobenzoic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.4226477038891274

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.9169314072930295

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0048817751841317

> <JCHEM_PKA_STRONGEST_BASIC>
9.311999098162346

> <JCHEM_POLAR_SURFACE_AREA>
172.85999999999999

> <JCHEM_REFRACTIVITY>
73.1417

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-amino-4-carboxybutanamido)-2-nitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246929
     RDKit          3D
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
   -2.9425   -1.5888    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.6662    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.7356    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    1.3036    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.6696   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.1203   -0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    0.9468    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.3982    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.6473   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -1.1080   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -0.5443   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -1.0942   -1.2699 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2419   -0.5181   -1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -2.4724   -1.5142 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8625    0.4963    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    1.1203    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    0.8124    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    2.2167    1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.9539    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -0.9936    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -0.2166    0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -2.1009   -0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -2.1965    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -2.0817   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -0.7118    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    1.3906    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    0.7885   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    2.3950    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.3709    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.6448    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -1.1313   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.9408   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    3.0951    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.7805    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554   -1.9862   -1.4574 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
M  CHG  2  12   1  14  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   21  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    3   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0246929
HETATM    1  N1  UNL     1      -2.943  -1.589   0.085  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.873  -0.666   0.600  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.585   0.736   0.172  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.286   1.304   0.567  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.079   0.670  -0.007  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.237  -0.120  -0.954  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.209   0.947   0.498  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.435   0.398   0.039  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.560  -0.647  -0.839  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.785  -1.108  -1.245  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.993  -0.544  -0.791  1.00  0.00           C  
HETATM   12  N3  UNL     1       5.200  -1.094  -1.270  1.00  0.00           N1+
HETATM   13  O2  UNL     1       6.242  -0.518  -1.536  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.194  -2.472  -1.514  1.00  0.00           O1-
HETATM   15  C9  UNL     1       3.863   0.496   0.085  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.064   1.120   0.651  1.00  0.00           C  
HETATM   17  O4  UNL     1       6.234   0.812   0.459  1.00  0.00           O  
HETATM   18  O5  UNL     1       4.877   2.217   1.531  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.619   0.954   0.487  1.00  0.00           C  
HETATM   20  C12 UNL     1      -5.289  -0.994   0.227  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.178  -0.217   0.660  1.00  0.00           O  
HETATM   22  O7  UNL     1      -5.580  -2.101  -0.557  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.453  -2.196   0.774  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.228  -2.082  -0.787  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.850  -0.712   1.718  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.411   1.391   0.564  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.642   0.789  -0.950  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.254   2.395   0.250  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.188   1.371   1.695  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.232   1.645   1.315  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.666  -1.131  -1.220  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.867  -1.941  -1.944  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.530   3.095   1.171  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.562   1.781   1.179  1.00  0.00           H  
HETATM   35  H13 UNL     1      -6.055  -1.986  -1.457  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   20   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6    7
CONECT    7    8   30
CONECT    8    9    9   19
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   18   33
CONECT   19   34
CONECT   20   21   21   22
CONECT   22   35
END

HMDB0246929
     RDKit          3D
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
   -2.9425   -1.5888    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.6662    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.7356    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    1.3036    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.6696   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.1203   -0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    0.9468    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.3982    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.6473   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -1.1080   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -0.5443   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -1.0942   -1.2699 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2419   -0.5181   -1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -2.4724   -1.5142 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8625    0.4963    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    1.1203    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    0.8124    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    2.2167    1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.9539    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -0.9936    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -0.2166    0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800   -2.1009   -0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -2.1965    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -2.0817   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -0.7118    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    1.3906    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    0.7885   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    2.3950    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.3709    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.6448    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -1.1313   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.9408   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    3.0951    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.7805    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554   -1.9862   -1.4574 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
M  CHG  2  12   1  14  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoate	Generator

Chemical Formula

C₁₂H₁₃N₃O₇

Average Molecular Weight

311.25

Monoisotopic Molecular Weight

311.075349771

IUPAC Name

5-(4-amino-4-carboxybutanamido)-2-nitrobenzoic acid

Traditional Name

5-(4-amino-4-carboxybutanamido)-2-nitrobenzoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)NC1=CC(C(O)=O)=C(C=C1)[N+]([O-])=O)C(O)=O

InChI Identifier

InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)

InChI Key

AHFFWTMLFDZSOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Acylaminobenzoic acid or derivatives
Nitrobenzoate
Alpha-amino acid
Nitrobenzene
Anilide
Benzoic acid
Benzoic acid or derivatives
Benzoyl
N-arylamide
Nitroaromatic compound
Fatty acyl
Fatty amide
Benzenoid
Monocyclic benzene moiety
Organic nitro compound
Secondary carboxylic acid amide
Carboxamide group
C-nitro compound
Amino acid
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Carbonyl group
Organic salt
Organic oxide
Organic zwitterion
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-1.9	ALOGPS
logP	-2.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.14 m³·mol⁻¹	ChemAxon
Polarizability	28.57 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	167.491	30932474
DeepCCS	[M-H]-	163.652	30932474
DeepCCS	[M-2H]-	200.014	30932474
DeepCCS	[M+Na]+	176.306	30932474
AllCCS	[M+H]+	166.4	32859911
AllCCS	[M+H-H2O]+	163.4	32859911
AllCCS	[M+NH4]+	169.1	32859911
AllCCS	[M+Na]+	169.9	32859911
AllCCS	[M-H]-	166.2	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	166.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8006 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	506.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	58.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	248.3 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	281.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	705.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	636.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	46.6 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	847.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	550.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	496.6 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	522.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid	NC(CCC(=O)NC1=CC(C(O)=O)=C(C=C1)[N+]([O-])=O)C(O)=O	4380.4	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid	NC(CCC(=O)NC1=CC(C(O)=O)=C(C=C1)[N+]([O-])=O)C(O)=O	2654.6	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid	NC(CCC(=O)NC1=CC(C(O)=O)=C(C=C1)[N+]([O-])=O)C(O)=O	3252.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3015.7	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2890.3	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3575.4	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	2826.9	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	2805.6	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3786.4	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3154.0	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	2983.9	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3755.4	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O	2882.4	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O	2856.2	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O	3639.4	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3132.6	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2974.3	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3698.9	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2844.8	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2868.7	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3527.0	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1	3055.3	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1	2999.9	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1	3724.1	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3120.3	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	2988.9	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3386.0	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2850.4	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2856.1	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3242.6	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3017.6	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	2977.1	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3440.7	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3010.7	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2988.2	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3371.7	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3035.4	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	2969.9	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C1[N+](=O)[O-]	3115.7	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3745.3	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3445.9	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3701.5	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3547.1	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3356.7	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3887.6	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3913.6	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3488.7	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3793.2	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3607.7	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3395.0	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3754.2	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3899.6	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3558.1	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3747.9	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3589.4	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3458.8	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3672.3	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1	3788.8	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1	3529.9	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1	3779.6	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	4050.5	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3667.6	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3564.7	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3739.9	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3541.2	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3515.4	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3954.6	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3613.2	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3599.3	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3953.0	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3702.3	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC=C([N+](=O)[O-])C(C(=O)O)=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3548.0	Standard polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	4114.3	Semi standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3774.3	Standard non polar	33892256
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]	3498.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-7390000000-9ca81fba3aa93e82e019	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2285188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3017450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid (HMDB0246929)

MOL for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D MOL for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D SDF for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D-SDF for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

PDB for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D PDB for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

SMILES for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

INCHI for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

Structure for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D Structure for HMDB0246929 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra