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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:31:52 UTC

Update Date

2021-09-26 23:09:29 UTC

HMDB ID

HMDB0255006

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Acetamidobenzoyl)-L-glutamic acid

Description

N-(4-Acetamidobenzoyl)-L-glutamic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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 N-(4-Acetamidobenzoyl)-L-glutamic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-acetamidobenzoyl)-l-glutamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Acetamidobenzoyl)-L-glutamic 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

HMDB0255006
     RDKit          3D
N-(4-Acetamidobenzoyl)-L-glutamic acid
 38 38  0  0  0  0  0  0  0  0999 V2000
    7.4111   -0.0446   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.3433   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    1.5708   -0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -0.6731   -0.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.4499   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.7606    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.9381    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.1271   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.0275   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -1.0765   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    1.1983    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    1.2471    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.5291    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.4493    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -0.4100    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -1.2655   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313   -0.3530    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.9644   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    0.4171   -2.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797    1.2561   -1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -1.3523   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -1.5285   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130    0.2638   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    0.4256    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.1449   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -1.6837   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    1.6625    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.9211    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.0667    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    2.3626    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    1.0850    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.5271    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    1.4751    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.1222    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198    0.0724   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    0.6563   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.2248   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.4973   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  8 21  1  0
 21 22  2  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  END

  Mrv1652309112116322D          

 22 22  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255006

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O6/c1-8(17)15-10-4-2-9(3-5-10)13(20)16-11(14(21)22)6-7-12(18)19/h2-5,11H,6-7H2,1H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)

> <INCHI_KEY>
MGJNINDWRXYHBA-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O6

> <MOLECULAR_WEIGHT>
308.29

> <EXACT_MASS>
308.100836243

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.421638449984577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-acetamidophenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.021130610999999765

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.986011390159473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1948019859642836

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2000252973302175

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
76.26499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-acetamidophenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255006
     RDKit          3D
N-(4-Acetamidobenzoyl)-L-glutamic acid
 38 38  0  0  0  0  0  0  0  0999 V2000
    7.4111   -0.0446   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.3433   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    1.5708   -0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -0.6731   -0.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.4499   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.7606    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.9381    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.1271   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.0275   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -1.0765   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    1.1983    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    1.2471    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.5291    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.4493    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -0.4100    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -1.2655   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313   -0.3530    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.9644   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    0.4171   -2.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797    1.2561   -1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -1.3523   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -1.5285   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130    0.2638   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    0.4256    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.1449   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -1.6837   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    1.6625    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.9211    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.0667    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    2.3626    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    1.0850    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.5271    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    1.4751    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.1222    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198    0.0724   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    0.6563   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.2248   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.4973   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  8 21  1  0
 21 22  2  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
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      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0255006
HETATM    1  C1  UNL     1       7.411  -0.045  -0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.942   0.343  -0.260  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.743   1.571  -0.203  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.980  -0.673  -0.260  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.600  -0.450  -0.189  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.018   0.761   0.031  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.621   0.938   0.084  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.781  -0.127  -0.088  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.669  -0.027  -0.049  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.354  -1.076  -0.173  1.00  0.00           O  
HETATM   11  N2  UNL     1      -1.353   1.198   0.123  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.816   1.247   0.159  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.332   0.529   1.347  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.812   0.449   1.448  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.480  -0.410   0.467  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.794  -1.266  -0.174  1.00  0.00           O  
HETATM   17  O4  UNL     1      -6.831  -0.353   0.184  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.371   0.964  -1.147  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.613   0.417  -2.018  1.00  0.00           O  
HETATM   20  O6  UNL     1      -4.680   1.256  -1.530  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.367  -1.352  -0.311  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.716  -1.528  -0.363  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.813   0.264  -1.329  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.955   0.426   0.493  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.495  -1.145  -0.221  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.335  -1.684  -0.316  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.623   1.663   0.185  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.222   1.921   0.261  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.805   2.067   0.225  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.034   2.363   0.382  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.962   1.085   2.246  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.945  -0.527   1.416  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.289   1.475   1.346  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.151   0.122   2.474  1.00  0.00           H  
HETATM   35  H13 UNL     1      -7.120   0.072  -0.696  1.00  0.00           H  
HETATM   36  H14 UNL     1      -5.123   0.656  -2.216  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.730  -2.225  -0.453  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.182  -2.497  -0.540  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3    4
CONECT    4    5   26
CONECT    5    6    6   22
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   21
CONECT    9   10   10   11
CONECT   11   12   29
CONECT   12   13   18   30
CONECT   13   14   31   32
CONECT   14   15   33   34
CONECT   15   16   16   17
CONECT   17   35
CONECT   18   19   19   20
CONECT   20   36
CONECT   21   22   22   37
CONECT   22   38
END

HMDB0255006
     RDKit          3D
N-(4-Acetamidobenzoyl)-L-glutamic acid
 38 38  0  0  0  0  0  0  0  0999 V2000
    7.4111   -0.0446   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    0.3433   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    1.5708   -0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -0.6731   -0.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.4499   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.7606    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.9381    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.1271   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.0275   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -1.0765   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    1.1983    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    1.2471    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.5291    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.4493    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -0.4100    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -1.2655   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313   -0.3530    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.9644   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    0.4171   -2.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797    1.2561   -1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -1.3523   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -1.5285   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130    0.2638   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    0.4256    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.1449   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -1.6837   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    1.6625    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.9211    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.0667    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    2.3626    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    1.0850    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.5271    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892    1.4751    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.1222    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198    0.0724   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    0.6563   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.2248   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.4973   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  8 21  1  0
 21 22  2  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(4-Acetamidobenzoyl)-L-glutamate	Generator

Chemical Formula

C₁₄H₁₆N₂O₆

Average Molecular Weight

308.29

Monoisotopic Molecular Weight

308.100836243

IUPAC Name

2-[(4-acetamidophenyl)formamido]pentanedioic acid

Traditional Name

2-[(4-acetamidophenyl)formamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H16N2O6/c1-8(17)15-10-4-2-9(3-5-10)13(20)16-11(14(21)22)6-7-12(18)19/h2-5,11H,6-7H2,1H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)

InChI Key

MGJNINDWRXYHBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Acylaminobenzoic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acetanilide
Benzamide
N-acetylarylamine
Benzoic acid or derivatives
Anilide
N-arylamide
Benzoyl
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	-0.08	ALOGPS
logP	-0.021	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.26 m³·mol⁻¹	ChemAxon
Polarizability	30.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	170.132	30932474
DeepCCS	[M-H]-	167.774	30932474
DeepCCS	[M-2H]-	200.661	30932474
DeepCCS	[M+Na]+	176.226	30932474
AllCCS	[M+H]+	169.0	32859911
AllCCS	[M+H-H2O]+	166.1	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	169.7	32859911
AllCCS	[M+Na-2H]-	169.9	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Acetamidobenzoyl)-L-glutamic acid	CC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O	4304.4	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid	CC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O	2772.2	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid	CC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O	3233.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2880.5	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2652.2	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	3254.9	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3037.6	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2771.6	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3428.5	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #3	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	2819.3	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #3	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	2776.2	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #3	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	3377.3	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2828.4	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2738.8	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3330.9	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,4TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2811.1	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,4TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2695.4	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,4TMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3008.8	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3583.8	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3210.9	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3479.1	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3789.5	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3323.5	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #2	CC(=O)NC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3605.8	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #3	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3539.9	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #3	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3261.0	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #3	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3555.1	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3542.1	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3238.6	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,3TBDMS,isomer #4	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3531.6	Standard polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3701.6	Semi standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3383.8	Standard non polar	33892256
N-(4-Acetamidobenzoyl)-L-glutamic acid,4TBDMS,isomer #1	CC(=O)N(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3363.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-022c-5690000000-771f20452fd8fa14ebab	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid 10V, Positive-QTOF	splash10-08fr-0938000000-4ca0e230653252b4812c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid 20V, Positive-QTOF	splash10-03di-1940000000-ce843d3c59ab9ee3652c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid 40V, Positive-QTOF	splash10-00e9-1900000000-a87bfa5a36fa982a9ed5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid 10V, Negative-QTOF	splash10-0a4j-0096000000-c7c3d8d7ed04eb369bc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid 20V, Negative-QTOF	splash10-053b-1491000000-e46c8995cd5bb2155e73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Acetamidobenzoyl)-L-glutamic acid 40V, Negative-QTOF	splash10-0f6x-6910000000-00590915b3cf214fb185	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

23254799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21155414

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 N-(4-Acetamidobenzoyl)-L-glutamic acid (HMDB0255006)

MOL for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

3D MOL for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

3D SDF for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

3D-SDF for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

PDB for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

3D PDB for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

SMILES for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

INCHI for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

Structure for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

3D Structure for HMDB0255006 (N-(4-Acetamidobenzoyl)-L-glutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra