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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:16:36 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062645

Secondary Accession Numbers

HMDB62645

Metabolite Identification

Common Name

N(2)-phenylacetyl-L-glutaminate

Description

N(2)-phenylacetylglutamine 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. N(2)-phenylacetylglutamine is a very strong basic compound (based on its pKa).

Structure

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

HMDB0062645
     RDKit          3D
N(2)-phenylacetyl-L-glutaminate
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.2798    2.7461   -1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.5144   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.5898   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    1.0584   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0447    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.5084    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -1.1668   -0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.4222   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -2.0730   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.0730    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.1711    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -0.7334    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.0504   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    1.4159   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    2.0079    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    1.2045    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.4783    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -1.1507    2.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.7849    1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    3.1032   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.4956   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    1.9265   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.5458   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.4821    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -0.7987   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    0.3435    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.8385   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.6137    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.0067    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -1.8067    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -0.3736   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    2.0586   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    3.0801    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    1.6405    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.3085    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 16 11  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END


  Mrv1652305171806502D          

 19 19  0  0  0  0            999 V2000
    4.9204   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 10  1  0  0  0  0
 19  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062645

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)

> <INCHI_KEY>
JFLIEFSWGNOPJJ-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O4

> <MOLECULAR_WEIGHT>
264.281

> <EXACT_MASS>
264.111007003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.974993897245042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxy-2-phenylethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-1.1531112290984586

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.907142115554175

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5022197442656315

> <JCHEM_PKA_STRONGEST_BASIC>
12.847657167418372

> <JCHEM_POLAR_SURFACE_AREA>
113.97000000000001

> <JCHEM_REFRACTIVITY>
78.7339

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-2-phenylethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062645
     RDKit          3D
N(2)-phenylacetyl-L-glutaminate
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.2798    2.7461   -1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.5144   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.5898   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    1.0584   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0447    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.5084    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -1.1668   -0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.4222   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -2.0730   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.0730    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.1711    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -0.7334    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.0504   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    1.4159   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    2.0079    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    1.2045    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.4783    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -1.1507    2.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.7849    1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    3.1032   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.4956   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    1.9265   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.5458   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.4821    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -0.7987   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    0.3435    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.8385   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.6137    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.0067    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -1.8067    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -0.3736   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    2.0586   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    3.0801    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    1.6405    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.3085    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 16 11  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       9.185  -7.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645  -7.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.565 -10.574   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       9.955  -6.573   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.495  -6.573   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.265  -7.906   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.265  -5.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.805  -5.239   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.575  -3.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.115  -3.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.885  -5.239   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.115  -6.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.575  -6.573   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.955  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.495  -9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.185 -10.574   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.565  -7.906   0.000  0.00  0.00           O+0
CONECT    1    2    6   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    4                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0062645
HETATM    1  N1  UNL     1       4.280   2.746  -1.070  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.936   1.514  -1.176  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.841   0.590  -1.624  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.566   1.058  -0.824  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.694   0.045   0.276  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.373  -0.508   0.737  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.640  -1.167  -0.293  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.617  -1.422  -0.238  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.171  -2.073  -1.336  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.499  -1.073   0.902  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.596  -0.171   0.512  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.780  -0.733   0.085  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.864   0.050  -0.300  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.750   1.416  -0.255  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.579   2.008   0.167  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.525   1.205   0.542  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.646  -1.478   1.823  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.276  -1.151   2.846  1.00  0.00           O  
HETATM   19  O4  UNL     1       1.198  -2.785   1.718  1.00  0.00           O  
HETATM   20  H1  UNL     1       5.215   3.103  -1.302  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.793   0.496  -1.321  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.965   1.926  -0.568  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.140   0.546  -1.714  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.198   0.482   1.161  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.319  -0.799  -0.081  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.738   0.343   1.115  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.641  -2.838  -1.732  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.950  -0.614   1.738  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.943  -2.007   1.293  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.932  -1.807   0.027  1.00  0.00           H  
HETATM   31  H12 UNL     1      -5.801  -0.374  -0.638  1.00  0.00           H  
HETATM   32  H13 UNL     1      -5.570   2.059  -0.546  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.462   3.080   0.213  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.580   1.640   0.883  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.445  -3.308   0.884  1.00  0.00           H  
CONECT    1    2    2   20
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   17   26
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   27
CONECT   10   11   28   29
CONECT   11   12   12   16
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   34
CONECT   17   18   18   19
CONECT   19   35
END

HMDB0062645
     RDKit          3D
N(2)-phenylacetyl-L-glutaminate
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.2798    2.7461   -1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.5144   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.5898   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    1.0584   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0447    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.5084    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -1.1668   -0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.4222   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -2.0730   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.0730    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.1711    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -0.7334    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.0504   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    1.4159   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791    2.0079    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    1.2045    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.4783    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -1.1507    2.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.7849    1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    3.1032   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.4956   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    1.9265   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.5458   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.4821    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -0.7987   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    0.3435    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.8385   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.6137    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.0067    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -1.8067    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -0.3736   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    2.0586   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    3.0801    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    1.6405    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.3085    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 16 11  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Phenylacetylglutamine	ChEBI
N(2)-Phenylacetyl-L-glutaminic acid	Generator
(2S)-5-Amino-5-oxo-2-[(phenylacetyl)amino]pentanoate	HMDB
(2S)-5-Amino-5-oxo-2-[(phenylacetyl)amino]pentanoic acid	HMDB
N(2)-Phenylacetyl-L-glutaminate anion	HMDB
N(2)-Phenylacetyl-L-glutaminate(1-)	HMDB
N(2)-Phenylacetyl-L-glutaminic acid anion	HMDB
N(2)-Phenylacetyl-L-glutaminic acid(1-)	HMDB

Chemical Formula

C₁₃H₁₆N₂O₄

Average Molecular Weight

264.281

Monoisotopic Molecular Weight

264.111007003

IUPAC Name

2-[(1-hydroxy-2-phenylethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-[(1-hydroxy-2-phenylethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)

InChI Key

JFLIEFSWGNOPJJ-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Phenylacetamide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dicarboxylic acid monoamide (CHEBI:8087 )

Ontology

Not Available

Not Available

Not Available

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	0.26 g/l	ALOGPS
LogP	0.22	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.2	ALOGPS
logP	-1.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-0.5	ChemAxon
pKa (Strongest Basic)	12.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.73 m³·mol⁻¹	ChemAxon
Polarizability	25.97 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]+	158.133	30932474
DeepCCS	[M-H]-	155.775	30932474
DeepCCS	[M-2H]-	188.729	30932474
DeepCCS	[M+Na]+	164.226	30932474
AllCCS	[M+H]+	159.5	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.5	32859911
AllCCS	[M-H]-	160.8	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	161.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(2)-phenylacetyl-L-glutaminate	OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(O)=O	3641.5	Standard polar	33892256
N(2)-phenylacetyl-L-glutaminate	OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(O)=O	2284.8	Standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate	OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(O)=O	2467.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(2)-phenylacetyl-L-glutaminate,1TMS,isomer #1	C[Si](C)(C)OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(=O)O	2506.8	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,1TMS,isomer #2	C[Si](C)(C)OC(CC1=CC=CC=C1)=NC(CCC(=N)O)C(=O)O	2482.7	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=N)O)N=C(O)CC1=CC=CC=C1	2506.8	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,1TMS,isomer #4	C[Si](C)(C)N=C(O)CCC(N=C(O)CC1=CC=CC=C1)C(=O)O	2490.0	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TMS,isomer #1	C[Si](C)(C)OC(=N)CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C)C(=O)O	2437.6	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TMS,isomer #2	C[Si](C)(C)OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2457.9	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TMS,isomer #3	C[Si](C)(C)N=C(CCC(N=C(O)CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2417.0	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=N)O)N=C(CC1=CC=CC=C1)O[Si](C)(C)C	2432.1	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TMS,isomer #5	C[Si](C)(C)N=C(O)CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C)C(=O)O	2445.4	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TMS,isomer #6	C[Si](C)(C)N=C(O)CCC(N=C(O)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2450.2	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,3TMS,isomer #1	C[Si](C)(C)OC(=N)CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2391.8	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,3TMS,isomer #2	C[Si](C)(C)N=C(CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2381.7	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,3TMS,isomer #3	C[Si](C)(C)N=C(CCC(N=C(O)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2385.7	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,3TMS,isomer #4	C[Si](C)(C)N=C(O)CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2388.3	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,4TMS,isomer #1	C[Si](C)(C)N=C(CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2348.2	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,4TMS,isomer #1	C[Si](C)(C)N=C(CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2296.2	Standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,4TMS,isomer #1	C[Si](C)(C)N=C(CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2784.1	Standard polar	33892256
N(2)-phenylacetyl-L-glutaminate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(=O)O	2732.4	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC1=CC=CC=C1)=NC(CCC(=N)O)C(=O)O	2728.4	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=N)O)N=C(O)CC1=CC=CC=C1	2729.7	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)CCC(N=C(O)CC1=CC=CC=C1)C(=O)O	2703.4	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	2884.7	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)CCC(N=C(O)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2901.6	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CCC(N=C(O)CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	2888.8	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=N)O)N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2852.0	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)O	2892.9	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(O)CCC(N=C(O)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2882.4	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3014.7	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3045.8	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CCC(N=C(O)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3035.8	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3002.7	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3151.6	Semi standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2913.3	Standard non polar	33892256
N(2)-phenylacetyl-L-glutaminate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(N=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3113.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N(2)-phenylacetyl-L-glutaminate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(2)-phenylacetyl-L-glutaminate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 10V, Positive-QTOF	splash10-00kb-1390000000-b61131ba21d8702c221c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 20V, Positive-QTOF	splash10-0002-6960000000-b7e0a4df52a03b61e36d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 40V, Positive-QTOF	splash10-0006-9200000000-dd748b84fa5134fb8066	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 10V, Negative-QTOF	splash10-03di-0190000000-0bf5bc723c8c7147b319	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 20V, Negative-QTOF	splash10-0297-5690000000-0c877b2208b8bd10790e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 40V, Negative-QTOF	splash10-0006-9200000000-2f221b608d9040efee9b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 10V, Negative-QTOF	splash10-004i-0910000000-90dbc55cf00fed48ed89	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 20V, Negative-QTOF	splash10-004i-4900000000-76067f26fa09ed8590af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 40V, Negative-QTOF	splash10-0006-9100000000-d99f5aa23cc21edd5806	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 10V, Positive-QTOF	splash10-014j-3890000000-81a2a2100936837be6fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 20V, Positive-QTOF	splash10-00o3-5900000000-a043bd4fc71b2dd52ddc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-phenylacetyl-L-glutaminate 40V, Positive-QTOF	splash10-0006-9200000000-f43130a9729f7943b8c3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05597

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

306137

PDB ID

Not Available

ChEBI ID

8087

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

Not Available

Showing metabocard for N(2)-phenylacetyl-L-glutaminate (HMDB0062645)

MOL for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

3D MOL for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

3D SDF for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

3D-SDF for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

PDB for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

3D PDB for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

SMILES for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

INCHI for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

Structure for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

3D Structure for HMDB0062645 (N(2)-phenylacetyl-L-glutaminate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra