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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:20:40 UTC

Update Date

2022-09-22 18:35:10 UTC

HMDB ID

HMDB0033598

Secondary Accession Numbers

HMDB33598

Metabolite Identification

Common Name

N5-(4-Methoxybenzyl)glutamine

Description

N5-(4-Methoxybenzyl)glutamine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). N5-(4-Methoxybenzyl)glutamine has been detected, but not quantified in, fruits and japanese pumpkins (Cucurbita maxima). This could make N5-(4-methoxybenzyl)glutamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N5-(4-Methoxybenzyl)glutamine.

Structure

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

HMDB0033598
     RDKit          3D
N5-(4-Methoxybenzyl)glutamine
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.1993    0.7192   -1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.6093   -2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.1602   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.0243   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.4182   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.7535    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.2395    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.4158    1.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -0.3517    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.8182    1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -0.6716    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.5705    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    0.0962   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -0.6089   -1.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    1.2587   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332    1.5625   -1.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298    2.0599    0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.6200    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -0.1776    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -0.3065   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    1.1543   -2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    1.3404   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.2901   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -0.5127   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.1459    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -0.4844    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -2.4195    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.3576    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -1.1617   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.0451    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    1.2371   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -0.5741    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -1.6133   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -0.5332   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    2.9931    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.8796    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -0.0786    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  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
 13 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv0541 02241211042D          

 19 19  0  0  0  0            999 V2000
    1.7882   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -0.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -1.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    3.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033598

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
MLNAECTVQFEWFD-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O4

> <MOLECULAR_WEIGHT>
266.293

> <EXACT_MASS>
266.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.12530815776528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-2.210773536815961

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.40204403691849

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0174122143537963

> <JCHEM_PKA_STRONGEST_BASIC>
9.312085233014583

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
69.0824

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033598
     RDKit          3D
N5-(4-Methoxybenzyl)glutamine
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.1993    0.7192   -1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.6093   -2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.1602   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.0243   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.4182   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.7535    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.2395    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.4158    1.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -0.3517    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.8182    1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -0.6716    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.5705    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    0.0962   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -0.6089   -1.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    1.2587   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332    1.5625   -1.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298    2.0599    0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.6200    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -0.1776    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -0.3065   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    1.1543   -2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    1.3404   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.2901   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -0.5127   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.1459    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -0.4844    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -2.4195    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.3576    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -1.1617   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.0451    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    1.2371   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -0.5741    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -1.6133   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -0.5332   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    2.9931    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.8796    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -0.0786    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  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
 13 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.338  -6.319   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.090  -5.513   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.697  -6.319   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.338  -3.973   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.944  -3.239   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.944  -1.699   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.697  -3.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.697  -3.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.090  -3.973   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.338  -3.239   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.856  -0.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.856   0.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.479   1.699   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.479   3.239   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.856   4.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.191   3.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.191   1.699   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.856   5.549   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.191   6.319   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    5   11                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
CONECT   18   15   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0033598
HETATM    1  C1  UNL     1       6.199   0.719  -1.826  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.819   0.609  -2.147  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.960   0.160  -1.155  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.607   0.024  -1.381  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.721  -0.418  -0.423  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.163  -0.753   0.842  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.222  -1.239   1.896  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.106  -1.416   1.405  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.018  -0.352   1.153  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.675   0.818   1.363  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.388  -0.672   0.634  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.208   0.571   0.426  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.563   0.096  -0.104  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.265  -0.609  -1.350  1.00  0.00           N  
HETATM   15  C11 UNL     1      -5.432   1.259  -0.365  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.833   1.563  -1.512  1.00  0.00           O  
HETATM   17  O4  UNL     1      -5.830   2.060   0.692  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.514  -0.620   1.076  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.403  -0.178   0.119  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.547  -0.306  -1.558  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.782   1.154  -2.662  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.260   1.340  -0.906  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.253   0.290  -2.385  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.651  -0.513  -0.644  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.636  -2.146   2.335  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.170  -0.484   2.727  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.408  -2.420   1.223  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.892  -1.358   1.343  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.202  -1.162  -0.363  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.335   1.045   1.429  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.747   1.237  -0.306  1.00  0.00           H  
HETATM   32  H13 UNL     1      -5.011  -0.574   0.641  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.035  -1.613  -1.133  1.00  0.00           H  
HETATM   34  H15 UNL     1      -5.072  -0.533  -2.008  1.00  0.00           H  
HETATM   35  H16 UNL     1      -6.232   2.993   0.538  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.874  -0.880   2.063  1.00  0.00           H  
HETATM   37  H18 UNL     1       5.471  -0.079   0.322  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   18
CONECT    7    8   25   26
CONECT    8    9   27
CONECT    9   10   10   11
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   15   32
CONECT   14   33   34
CONECT   15   16   16   17
CONECT   17   35
CONECT   18   19   19   36
CONECT   19   37
END

HMDB0033598
     RDKit          3D
N5-(4-Methoxybenzyl)glutamine
 37 37  0  0  0  0  0  0  0  0999 V2000
    6.1993    0.7192   -1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.6093   -2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.1602   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.0243   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.4182   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.7535    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.2395    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.4158    1.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -0.3517    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.8182    1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -0.6716    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.5705    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    0.0962   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -0.6089   -1.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    1.2587   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332    1.5625   -1.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298    2.0599    0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.6200    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -0.1776    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -0.3065   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    1.1543   -2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    1.3404   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.2901   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -0.5127   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.1459    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -0.4844    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -2.4195    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.3576    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -1.1617   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.0451    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    1.2371   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -0.5741    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -1.6133   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -0.5332   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    2.9931    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.8796    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -0.0786    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  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
 13 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}butanoate	HMDB

Chemical Formula

C₁₃H₁₈N₂O₄

Average Molecular Weight

266.293

Monoisotopic Molecular Weight

266.126657074

IUPAC Name

2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid

Traditional Name

2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1

InChI Identifier

InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)

InChI Key

MLNAECTVQFEWFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboximidic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033598)
Cytoplasm (HMDB: HMDB0033598)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033598)

Source

Exogenous

Food

Food (HMDB: HMDB0033598)

Gourd

Japanese pumpkin (FooDB: FOOD00886)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033598)
Cucurbitaceae (HMDB: HMDB0033598)

Not Available

Nutrient (HMDB: HMDB0033598)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 - 215 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.02	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.08 m³·mol⁻¹	ChemAxon
Polarizability	28.13 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
DarkChem	[M+H]+	162.134	31661259
DarkChem	[M-H]-	162.919	31661259
DeepCCS	[M+H]+	165.829	30932474
DeepCCS	[M-H]-	163.471	30932474
DeepCCS	[M-2H]-	196.357	30932474
DeepCCS	[M+Na]+	171.922	30932474
AllCCS	[M+H]+	161.8	32859911
AllCCS	[M+H-H2O]+	158.5	32859911
AllCCS	[M+NH4]+	164.8	32859911
AllCCS	[M+Na]+	165.7	32859911
AllCCS	[M-H]-	163.5	32859911
AllCCS	[M+Na-2H]-	163.9	32859911
AllCCS	[M+HCOO]-	164.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N5-(4-Methoxybenzyl)glutamine	COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1	3725.1	Standard polar	33892256
N5-(4-Methoxybenzyl)glutamine	COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1	2465.2	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine	COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1	2665.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N5-(4-Methoxybenzyl)glutamine,1TMS,isomer #1	COC1=CC=C(CNC(=O)CCC(N)C(=O)O[Si](C)(C)C)C=C1	2587.5	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,1TMS,isomer #2	COC1=CC=C(CNC(=O)CCC(N[Si](C)(C)C)C(=O)O)C=C1	2665.1	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,1TMS,isomer #3	COC1=CC=C(CN(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)C=C1	2554.8	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TMS,isomer #1	COC1=CC=C(CNC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	2637.7	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TMS,isomer #1	COC1=CC=C(CNC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	2408.3	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TMS,isomer #2	COC1=CC=C(CN(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2486.2	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TMS,isomer #2	COC1=CC=C(CN(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2434.6	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TMS,isomer #3	COC1=CC=C(CN(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	2607.6	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TMS,isomer #3	COC1=CC=C(CN(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	2469.6	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TMS,isomer #4	COC1=CC=C(CNC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2761.8	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TMS,isomer #4	COC1=CC=C(CNC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2526.8	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TMS,isomer #1	COC1=CC=C(CN(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2511.3	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TMS,isomer #1	COC1=CC=C(CN(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2466.9	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TMS,isomer #2	COC1=CC=C(CNC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2730.4	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TMS,isomer #2	COC1=CC=C(CNC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2520.2	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TMS,isomer #3	COC1=CC=C(CN(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2717.6	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TMS,isomer #3	COC1=CC=C(CN(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2592.0	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,4TMS,isomer #1	COC1=CC=C(CN(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2660.1	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,4TMS,isomer #1	COC1=CC=C(CN(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2586.7	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,1TBDMS,isomer #1	COC1=CC=C(CNC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2851.6	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,1TBDMS,isomer #2	COC1=CC=C(CNC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	2930.4	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,1TBDMS,isomer #3	COC1=CC=C(CN(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	2804.0	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TBDMS,isomer #1	COC1=CC=C(CNC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3125.1	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TBDMS,isomer #1	COC1=CC=C(CNC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2859.0	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TBDMS,isomer #2	COC1=CC=C(CN(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2971.2	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TBDMS,isomer #2	COC1=CC=C(CN(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2862.2	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TBDMS,isomer #3	COC1=CC=C(CN(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3094.0	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TBDMS,isomer #3	COC1=CC=C(CN(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	2878.6	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TBDMS,isomer #4	COC1=CC=C(CNC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3254.9	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,2TBDMS,isomer #4	COC1=CC=C(CNC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2917.3	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TBDMS,isomer #1	COC1=CC=C(CN(C(=O)CCC(N[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	3198.4	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TBDMS,isomer #1	COC1=CC=C(CN(C(=O)CCC(N[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	3073.5	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TBDMS,isomer #2	COC1=CC=C(CNC(=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)C=C1	3434.0	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TBDMS,isomer #2	COC1=CC=C(CNC(=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)C=C1	3107.8	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TBDMS,isomer #3	COC1=CC=C(CN(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)C=C1	3407.4	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,3TBDMS,isomer #3	COC1=CC=C(CN(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)C=C1	3127.3	Standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,4TBDMS,isomer #1	COC1=CC=C(CN(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)C=C1	3563.4	Semi standard non polar	33892256
N5-(4-Methoxybenzyl)glutamine,4TBDMS,isomer #1	COC1=CC=C(CN(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)C=C1	3313.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N5-(4-Methoxybenzyl)glutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9850000000-487fad52193fd81d98f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-(4-Methoxybenzyl)glutamine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9521000000-b4cb343fb2a0dc0d8c9b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-(4-Methoxybenzyl)glutamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-(4-Methoxybenzyl)glutamine 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 - N5-(4-Methoxybenzyl)glutamine 10V, Positive-QTOF	splash10-000i-0970000000-4b1b772c7125786931f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 20V, Positive-QTOF	splash10-000i-1910000000-cf27f552aa878b1662cd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 40V, Positive-QTOF	splash10-0k9i-4900000000-e746bc94afb42338fb27	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 10V, Negative-QTOF	splash10-014i-0290000000-751f3e705029e91c80a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 20V, Negative-QTOF	splash10-014s-1790000000-88f1983c1c87423710a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 40V, Negative-QTOF	splash10-00di-7900000000-d1f55e67c8ded7228abb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 10V, Positive-QTOF	splash10-00xr-1790000000-60187326432176bff7db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 20V, Positive-QTOF	splash10-008i-9830000000-60debdf8671b7b6af30e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 40V, Positive-QTOF	splash10-00fu-9700000000-8e7a501a54e5fb4c3615	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 10V, Negative-QTOF	splash10-0002-0290000000-5a544556017c87c4b3b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 20V, Negative-QTOF	splash10-004i-6900000000-5616a4b0fb2ad01b38d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(4-Methoxybenzyl)glutamine 40V, Negative-QTOF	splash10-00dl-9800000000-38066de1ce70769204ec	2021-09-23	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

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011684

KNApSAcK ID

Not Available

Chemspider ID

23255166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751461

PDB ID

Not Available

ChEBI ID

143249

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N5-(4-Methoxybenzyl)glutamine (HMDB0033598)

MOL for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

3D MOL for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

3D SDF for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

3D-SDF for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

PDB for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

3D PDB for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

SMILES for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

INCHI for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

Structure for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

3D Structure for HMDB0033598 (N5-(4-Methoxybenzyl)glutamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra