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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:07 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038514

Secondary Accession Numbers

HMDB38514

Metabolite Identification

Common Name

L-gamma-Glutamyl-beta-phenyl-beta-L-alanine

Description

L-gamma-Glutamyl-beta-phenyl-beta-L-alanine, also known as L-γ-glutamyl-β-phenyl-β-L-alanine, 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. L-gamma-Glutamyl-beta-phenyl-beta-L-alanine has been detected, but not quantified in, pulses. This could make L-gamma-glutamyl-beta-phenyl-beta-L-alanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-gamma-Glutamyl-beta-phenyl-beta-L-alanine.

Structure

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

HMDB0038514
     RDKit          3D
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.7619   -1.7842    0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -0.7030   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.5613    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.4980    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.1331    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -0.0813   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    0.0219    0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.3369   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.5244    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -2.6998    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -3.7498    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -2.6931    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.8083   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.6800    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    1.7547    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    3.0142    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    3.1764   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    2.1114   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -0.4081   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    0.4901   -1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -1.1304   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -2.6984   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346   -1.7622    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.0806   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    1.3275   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.9114    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    1.4763    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.2452    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.1982    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -0.5288   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -1.2419    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -1.8665   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -3.4969   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -0.2875    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    1.5976    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    3.8499    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    4.1837   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.2416   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393   -0.7165   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
M  END

  Mrv0541 02241211322D          

 21 21  0  0  0  0            999 V2000
    2.8055    0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.6410    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  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 14 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038514

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c15-10(14(20)21)6-7-12(17)16-11(8-13(18)19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
IDPGQVFKQDLMJA-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.08906410908154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-carboxy-1-phenylethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.319947505660497

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.361805952333936

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.848165810400201

> <JCHEM_PKA_STRONGEST_BASIC>
9.312089935338163

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
73.0734

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(2-carboxy-1-phenylethyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038514
     RDKit          3D
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.7619   -1.7842    0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -0.7030   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.5613    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.4980    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.1331    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -0.0813   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    0.0219    0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.3369   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.5244    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -2.6998    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -3.7498    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -2.6931    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.8083   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.6800    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    1.7547    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    3.0142    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    3.1764   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    2.1114   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -0.4081   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    0.4901   -1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -1.1304   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -2.6984   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346   -1.7622    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.0806   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    1.3275   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.9114    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    1.4763    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.2452    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.1982    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -0.5288   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -1.2419    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -1.8665   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -3.4969   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -0.2875    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    1.5976    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    3.8499    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    4.1837   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.2416   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393   -0.7165   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  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       5.237   1.197   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.237  -0.450   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.584  -1.197   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       3.890  -2.693   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.890  -1.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.543  -0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.346  -1.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.001  -0.450   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.001   1.197   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.441   3.441   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.890   1.945   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.387   1.795   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.693   1.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.693  -0.300   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.346  -1.047   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.890  -2.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.237  -3.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.584  -2.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.584  -1.197   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.237  -0.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.890  -1.197   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    2    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    8   14                                                       
CONECT   16   17   21                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   14   16   20                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0038514
HETATM    1  N1  UNL     1       3.762  -1.784   0.490  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.596  -0.703  -0.473  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.129   0.561   0.160  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.822   0.498   0.866  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.673   0.133   0.039  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.809  -0.081  -1.175  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.623   0.022   0.637  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.802  -0.337  -0.127  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.440  -1.524   0.523  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.546  -2.700   0.585  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.986  -3.750   1.112  1.00  0.00           O  
HETATM   12  O3  UNL     1      -0.258  -2.693   0.092  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.756   0.808  -0.057  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.098   0.680   0.197  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.969   1.755   0.257  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.493   3.014   0.058  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.154   3.176  -0.198  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.293   2.111  -0.257  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.894  -0.408  -1.126  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.985   0.490  -1.993  1.00  0.00           O  
HETATM   21  O5  UNL     1       6.003  -1.130  -0.772  1.00  0.00           O  
HETATM   22  H1  UNL     1       3.714  -2.698  -0.037  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.735  -1.762   0.916  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.890  -1.081  -1.257  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.069   1.328  -0.656  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.923   0.911   0.853  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.617   1.476   1.366  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.938  -0.245   1.703  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.755   0.198   1.650  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.517  -0.529  -1.194  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.678  -1.242   1.568  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.353  -1.866  -0.031  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.038  -3.497  -0.470  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.531  -0.287   0.363  1.00  0.00           H  
HETATM   35  H14 UNL     1      -6.026   1.598   0.462  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.181   3.850   0.107  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.755   4.184  -0.361  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.223   2.242  -0.462  1.00  0.00           H  
HETATM   39  H18 UNL     1       6.839  -0.716  -0.351  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   19   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6    6    7
CONECT    7    8   29
CONECT    8    9   13   30
CONECT    9   10   31   32
CONECT   10   11   11   12
CONECT   12   33
CONECT   13   14   14   18
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   38
CONECT   19   20   20   21
CONECT   21   39
END

HMDB0038514
     RDKit          3D
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.7619   -1.7842    0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -0.7030   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.5613    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.4980    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.1331    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   -0.0813   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    0.0219    0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.3369   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.5244    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -2.6998    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -3.7498    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -2.6931    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.8083   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.6800    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    1.7547    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    3.0142    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    3.1764   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    2.1114   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   -0.4081   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    0.4901   -1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -1.1304   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -2.6984   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346   -1.7622    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.0806   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    1.3275   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.9114    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    1.4763    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.2452    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.1982    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -0.5288   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -1.2419    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -1.8665   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -3.4969   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -0.2875    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    1.5976    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    3.8499    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    4.1837   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.2416   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393   -0.7165   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-g-Glutamyl-b-phenyl-b-L-alanine	Generator
L-Γ-glutamyl-β-phenyl-β-L-alanine	Generator
2-Amino-4-[(2-carboxy-1-phenylethyl)-C-hydroxycarbonimidoyl]butanoate	HMDB

Chemical Formula

C₁₄H₁₈N₂O₅

Average Molecular Weight

294.3031

Monoisotopic Molecular Weight

294.121571696

IUPAC Name

2-amino-4-[(2-carboxy-1-phenylethyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(2-carboxy-1-phenylethyl)carbamoyl]butanoic acid

CAS Registry Number

10275-84-0

SMILES

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

InChI Identifier

InChI=1S/C14H18N2O5/c15-10(14(20)21)6-7-12(17)16-11(8-13(18)19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)

InChI Key

IDPGQVFKQDLMJA-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
Beta amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038514)
Cytoplasm (HMDB: HMDB0038514)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038514)

Source

Exogenous

Exogenous (HMDB: HMDB0038514)

Food

Food (HMDB: HMDB0038514)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0038514)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038514)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	213 - 214 °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	0.38 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.07 m³·mol⁻¹	ChemAxon
Polarizability	29.09 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]+	168.095	31661259
DarkChem	[M-H]-	165.003	31661259
DeepCCS	[M+H]+	165.385	30932474
DeepCCS	[M-H]-	163.027	30932474
DeepCCS	[M-2H]-	195.912	30932474
DeepCCS	[M+Na]+	171.478	30932474
AllCCS	[M+H]+	167.0	32859911
AllCCS	[M+H-H2O]+	163.9	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.7	32859911
AllCCS	[M-H]-	167.2	32859911
AllCCS	[M+Na-2H]-	167.4	32859911
AllCCS	[M+HCOO]-	167.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine	NC(CCC(=O)NC(CC(O)=O)C1=CC=CC=C1)C(O)=O	3960.6	Standard polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine	NC(CCC(=O)NC(CC(O)=O)C1=CC=CC=C1)C(O)=O	2466.8	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine	NC(CCC(=O)NC(CC(O)=O)C1=CC=CC=C1)C(O)=O	2863.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CCC(N)C(=O)O)C1=CC=CC=C1	2704.0	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CC(=O)O)C1=CC=CC=C1	2676.8	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,1TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)C(=O)O	2744.7	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(CC(=O)O)C1=CC=CC=C1	2676.6	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C1=CC=CC=C1	2615.3	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NC(CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)C(=O)O	2723.9	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2581.9	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	2715.0	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C	2580.3	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TMS,isomer #6	C[Si](C)(C)N(C(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2872.9	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	2696.6	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	2638.5	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	2583.1	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2516.9	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2547.7	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2825.7	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2663.1	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	2648.2	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	2573.7	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2830.6	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2641.9	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2628.5	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2575.6	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C1=CC=CC=C1	2821.1	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C1=CC=CC=C1	2658.9	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2786.7	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2671.0	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2569.2	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2605.4	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2770.6	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2696.5	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2788.3	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2677.7	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2789.8	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2713.1	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CCC(N)C(=O)O)C1=CC=CC=C1	2961.2	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CC(=O)O)C1=CC=CC=C1	2933.2	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)C(=O)O	2974.4	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(CC(=O)O)C1=CC=CC=C1	2917.9	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3108.4	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)C(=O)O	3206.4	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3104.1	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3186.6	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3092.9	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3315.4	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3159.2	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3301.2	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3131.2	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.3	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3104.0	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3527.8	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3167.5	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3319.7	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3097.8	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.4	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC(=O)O)C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.9	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3293.8	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3085.7	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C1=CC=CC=C1	3505.0	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C1=CC=CC=C1	3139.4	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3686.4	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3359.4	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3400.8	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3285.6	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.0	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.0	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3684.6	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3325.8	Standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3824.8	Semi standard non polar	33892256
L-gamma-Glutamyl-beta-phenyl-beta-L-alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=CC=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3523.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-3930000000-a7e3802de24c9af529cc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine GC-MS (2 TMS) - 70eV, Positive	splash10-05fs-4449000000-62666cb7b40e08b3b7e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 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 - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 10V, Positive-QTOF	splash10-01ot-0490000000-73bca2d4bf2a6dcda97e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 20V, Positive-QTOF	splash10-03dj-1950000000-0d5d7008f999199b9f45	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 40V, Positive-QTOF	splash10-0nmj-5900000000-33b67325bb30b1a6c89c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 10V, Negative-QTOF	splash10-0006-0190000000-cc5bfe482b6d79e7b7c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 20V, Negative-QTOF	splash10-0035-1590000000-852633e36a700590bc07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 40V, Negative-QTOF	splash10-02fw-7900000000-052304529a479d5bcecf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 10V, Positive-QTOF	splash10-002b-0290000000-68b91888faf3619df1bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 20V, Positive-QTOF	splash10-001i-5970000000-a2f6e5bd3d83cf588397	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 40V, Positive-QTOF	splash10-0a59-9500000000-0c15a053ec88f5086f97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 10V, Negative-QTOF	splash10-005c-0390000000-9a302c71479a3bbddc5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 20V, Negative-QTOF	splash10-004i-3950000000-c33b93b757cad80b4063	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 40V, Negative-QTOF	splash10-00mo-9800000000-dd8becedbd19dcefdf92	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017894

KNApSAcK ID

Not Available

Chemspider ID

35014593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752386

PDB ID

Not Available

ChEBI ID

174792

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 L-gamma-Glutamyl-beta-phenyl-beta-L-alanine (HMDB0038514)

MOL for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

3D MOL for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

3D SDF for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

3D-SDF for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

PDB for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

3D PDB for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

SMILES for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

INCHI for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

Structure for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

3D Structure for HMDB0038514 (L-gamma-Glutamyl-beta-phenyl-beta-L-alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra