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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:17 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040515

Secondary Accession Numbers

HMDB40515

Metabolite Identification

Common Name

gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine

Description

gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine.

Structure

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

HMDB0040515
     RDKit          3D
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0741   -3.5641   -1.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -2.1203   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -1.7919   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.3378   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.0310   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -0.8596   -1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.3712   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    1.8527   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.4066    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    1.3970    1.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    0.5657    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.2708    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.0961    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -0.4419    4.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    1.0774    2.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.8011   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    3.0906   -2.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    3.4145   -1.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -1.8406   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.6778    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -2.8712    0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -3.6919   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -3.9945   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.5472   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -2.1519   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -2.3982   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.2274   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.0356   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    2.1311   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.9517   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    3.3198    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    2.7229    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.5850    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -1.0390    3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    4.3377   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.7449    1.6231 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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 15 10  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
 11 33  1  0
 12 34  1  0
 18 35  1  0
 21 36  1  0
M  END


  Mrv0541 09121202042D          

 21 21  0  0  0  0            999 V2000
   -0.5500   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -1.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040515

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(=O)NC(CN1OC(=O)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O7/c12-6(10(17)18)1-2-8(15)13-7(11(19)20)5-14-4-3-9(16)21-14/h3-4,6-7H,1-2,5,12H2,(H,13,15)(H,17,18)(H,19,20)

> <INCHI_KEY>
XXZPYJHULCBZPT-UHFFFAOYSA-N

> <FORMULA>
C11H15N3O7

> <MOLECULAR_WEIGHT>
301.2527

> <EXACT_MASS>
301.090999849

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.68693095842793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-4.513332010609199

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5606038918148943

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7022257819421158

> <JCHEM_PKA_STRONGEST_BASIC>
9.31195575654764

> <JCHEM_POLAR_SURFACE_AREA>
159.26

> <JCHEM_REFRACTIVITY>
65.84110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(5-oxo-1,2-oxazol-2-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040515
     RDKit          3D
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0741   -3.5641   -1.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -2.1203   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -1.7919   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.3378   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.0310   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -0.8596   -1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.3712   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    1.8527   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.4066    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    1.3970    1.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    0.5657    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.2708    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.0961    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -0.4419    4.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    1.0774    2.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.8011   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    3.0906   -2.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    3.4145   -1.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -1.8406   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.6778    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -2.8712    0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -3.6919   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -3.9945   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.5472   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -2.1519   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -2.3982   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.2274   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.0356   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    2.1311   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.9517   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    3.3198    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    2.7229    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.5850    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -1.0390    3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    4.3377   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.7449    1.6231 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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 15 10  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
 11 33  1  0
 12 34  1  0
 18 35  1  0
 21 36  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0      -1.027  -3.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.411  -3.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.977  -2.207   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.928   1.386   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.491   2.002   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.285   3.542   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.719   1.694   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.156   1.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.362  -0.564   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.027  -1.488   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.411  -0.975   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.875   0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.875   1.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.950   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.027   1.797   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.103   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.103   3.337   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.620   1.899   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.312   2.618   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.928   2.926   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9   17                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11    1   10   12                                                  
CONECT   12    3   11                                                       
CONECT   13   14                                                            
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    8   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   14   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0040515
HETATM    1  N1  UNL     1       3.074  -3.564  -1.701  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.975  -2.120  -1.462  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.516  -1.792  -1.345  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.310  -0.338  -1.112  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.127   0.031  -1.021  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.982  -0.860  -1.140  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.476   1.371  -0.803  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.841   1.853  -0.696  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.147   2.407   0.674  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.969   1.397   1.698  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.975   0.566   2.105  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.486  -0.271   3.084  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.170   0.096   3.234  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.378  -0.442   4.044  1.00  0.00           O  
HETATM   15  O3  UNL     1      -0.930   1.077   2.395  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.124   2.801  -1.775  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.241   3.091  -2.623  1.00  0.00           O  
HETATM   18  O5  UNL     1      -3.362   3.415  -1.907  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.681  -1.841  -0.209  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.935  -0.678   0.164  1.00  0.00           O  
HETATM   21  O7  UNL     1       4.092  -2.871   0.606  1.00  0.00           O  
HETATM   22  H1  UNL     1       3.606  -3.692  -2.591  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.141  -3.995  -1.798  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.386  -1.547  -2.333  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.967  -2.152  -2.254  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.145  -2.398  -0.463  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.777   0.227  -1.929  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.834  -0.036  -0.171  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.263   2.131  -0.701  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.496   0.952  -0.823  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.547   3.320   0.892  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.209   2.723   0.663  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.968   0.585   1.711  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.013  -1.039   3.612  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.474   4.338  -1.537  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.213  -2.745   1.623  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   16   30
CONECT    9   10   31   32
CONECT   10   11   15
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14   15
CONECT   16   17   17   18
CONECT   18   35
CONECT   19   20   20   21
CONECT   21   36
END

HMDB0040515
     RDKit          3D
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0741   -3.5641   -1.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -2.1203   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -1.7919   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.3378   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.0310   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -0.8596   -1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.3712   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    1.8527   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.4066    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    1.3970    1.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    0.5657    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.2708    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.0961    3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -0.4419    4.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    1.0774    2.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.8011   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    3.0906   -2.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    3.4145   -1.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -1.8406   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.6778    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -2.8712    0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -3.6919   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -3.9945   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.5472   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -2.1519   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -2.3982   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.2274   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.0356   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    2.1311   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.9517   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    3.3198    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    2.7229    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.5850    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -1.0390    3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    4.3377   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.7449    1.6231 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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 15 10  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
 11 33  1  0
 12 34  1  0
 18 35  1  0
 21 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
g-Glutamyl-b-(isoxazolin-5-on-2-yl)alanine	Generator
Γ-glutamyl-β-(isoxazolin-5-on-2-yl)alanine	Generator
2-Amino-4-{[1-carboxy-2-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}butanoate	HMDB

Chemical Formula

C₁₁H₁₅N₃O₇

Average Molecular Weight

301.2527

Monoisotopic Molecular Weight

301.090999849

IUPAC Name

2-amino-4-{[1-carboxy-2-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)ethyl]carbamoyl}butanoic acid

Traditional Name

2-amino-4-{[1-carboxy-2-(5-oxo-1,2-oxazol-2-yl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

142115-24-0

SMILES

NC(CCC(=O)NC(CN1OC(=O)C=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H15N3O7/c12-6(10(17)18)1-2-8(15)13-7(11(19)20)5-14-4-3-9(16)21-14/h3-4,6-7H,1-2,5,12H2,(H,13,15)(H,17,18)(H,19,20)

InChI Key

XXZPYJHULCBZPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Azole
Vinylogous amide
Isoxazole
Heteroaromatic compound
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary amine
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040515)
Cytoplasm (HMDB: HMDB0040515)

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.96 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	65.84 m³·mol⁻¹	ChemAxon
Polarizability	27.69 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]+	169.047	31661259
DarkChem	[M-H]-	163.508	31661259
DeepCCS	[M+H]+	165.257	30932474
DeepCCS	[M-H]-	162.899	30932474
DeepCCS	[M-2H]-	195.785	30932474
DeepCCS	[M+Na]+	171.351	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	161.0	32859911
AllCCS	[M+NH4]+	166.8	32859911
AllCCS	[M+Na]+	167.6	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	165.7	32859911
AllCCS	[M+HCOO]-	165.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine	NC(CCC(=O)NC(CN1OC(=O)C=C1)C(O)=O)C(O)=O	3306.7	Standard polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine	NC(CCC(=O)NC(CN1OC(=O)C=C1)C(O)=O)C(O)=O	1876.2	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine	NC(CCC(=O)NC(CN1OC(=O)C=C1)C(O)=O)C(O)=O	2923.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)NC(=O)CCC(N)C(=O)O	2772.8	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O	2735.2	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,1TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)C(=O)O	2819.0	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(CN1C=CC(=O)O1)C(=O)O	2769.0	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C	2704.4	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)C(=O)O	2811.8	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2729.3	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)C(=O)O[Si](C)(C)C	2792.0	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C	2702.1	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TMS,isomer #6	C[Si](C)(C)N(C(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)C(=O)O)[Si](C)(C)C	2940.0	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C)C(=O)O	2804.5	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2748.6	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2611.2	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2688.9	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2654.8	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2935.2	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2733.5	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2777.9	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2701.2	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2923.4	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2740.9	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2755.7	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2732.0	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)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(CN1C=CC(=O)O1)C(=O)O	2921.4	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)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(CN1C=CC(=O)O1)C(=O)O	2858.4	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2869.5	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2703.2	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2726.6	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2705.4	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2910.9	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2828.7	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2896.9	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2834.1	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2882.5	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2808.7	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)NC(=O)CCC(N)C(=O)O	3042.3	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O	2999.8	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)C(=O)O	3074.2	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(CN1C=CC(=O)O1)C(=O)O	3035.5	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C	3191.0	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3307.4	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3216.6	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3274.7	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C(C)(C)C	3204.1	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3390.0	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3308.5	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3430.7	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3124.3	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.2	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3152.0	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.6	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.8	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3478.9	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3202.7	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3605.5	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CN1C=CC(=O)O1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3228.7	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3459.1	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3209.2	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)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(CN1C=CC(=O)O1)C(=O)O	3611.3	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)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(CN1C=CC(=O)O1)C(=O)O	3293.9	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)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	3771.6	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)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	3327.4	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3603.2	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CN1C=CC(=O)O1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3333.5	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)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	3813.4	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)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	3414.1	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CN1C=CC(=O)O1)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	3813.0	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CN1C=CC(=O)O1)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	3420.6	Standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)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	3975.6	Semi standard non polar	33892256
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=CC(=O)O1)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	3534.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-9370000000-fd85021a1c9b9ab90210	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine GC-MS (2 TMS) - 70eV, Positive	splash10-004i-6229000000-68b235695b063449d7b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)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 - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 10V, Positive-QTOF	splash10-00lr-0290000000-b8d0d57eb58cf9fbef7c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 20V, Positive-QTOF	splash10-0abj-6980000000-d393bd2c13c8dca47dc9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 40V, Positive-QTOF	splash10-0kmi-8900000000-fd72b72bee97b301b756	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 10V, Negative-QTOF	splash10-0zgi-1195000000-f63d1828fe667a16b599	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 20V, Negative-QTOF	splash10-0kai-4591000000-5523712162bcd39f4803	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 40V, Negative-QTOF	splash10-0umi-6900000000-1b633406256f210e7c21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 10V, Positive-QTOF	splash10-0uk9-0947000000-5648d981517d2a1a3027	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 20V, Positive-QTOF	splash10-0a4r-2900000000-d5600b236cfb2a5e4a52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 40V, Positive-QTOF	splash10-001r-9300000000-8913dd948a5f123fe838	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 10V, Negative-QTOF	splash10-001i-8496000000-d936ce975e5a9eb1bb5b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 20V, Negative-QTOF	splash10-001i-9510000000-a921da15974f42d4d134	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine 40V, Negative-QTOF	splash10-001i-9100000000-99362c65d162cd9316cd	2021-09-25	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

FDB020281

KNApSAcK ID

Not Available

Chemspider ID

35014953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752843

PDB ID

Not Available

ChEBI ID

169086

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 gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine (HMDB0040515)

MOL for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

3D MOL for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

3D SDF for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

3D-SDF for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

PDB for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

3D PDB for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

SMILES for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

INCHI for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

Structure for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

3D Structure for HMDB0040515 (gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra