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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:56 UTC

Update Date

2021-09-14 15:41:43 UTC

HMDB ID

HMDB0029158

Secondary Accession Numbers

HMDB29158

Metabolite Identification

Common Name

gamma-Glutamylserine

Description

gamma-Glutamylserine is a dipeptide composed of gamma-glutamate and serine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamylserine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029158
     RDKit          3D
gamma-Glutamylserine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.4062    1.2853    0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.1372    0.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0574   -0.4862   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    0.0984    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.1953   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.8438   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    0.2811    0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.0041   -0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6928   -0.8673    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -2.0138    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    1.2698   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    2.3977   -0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    1.2230   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -0.7158   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -1.9663   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    0.1254   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.6630    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.7723   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -0.5382    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.0124   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.5728   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.2004    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.3487    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.8131    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -0.5808   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.2809    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -1.1388   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.8497    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928    1.8070   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.6154    0.2209 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
  8 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

      
  Mrv1652304062014292D          

 16 15  0  0  0  0            999 V2000
 2499.0319 2500.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.7471 2501.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4618 2500.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1766 2501.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8913 2500.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6063 2501.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.3212 2500.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.0359 2501.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3212 2499.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.6063 2502.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4618 2499.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3172 2501.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.6023 2500.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3172 2502.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.0319 2499.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3172 2499.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  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
  6 10  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029158

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CO)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1

> <INCHI_KEY>
SQBNIUOYNOKDTI-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.208

> <EXACT_MASS>
234.085186179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.406582282396137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-4.882781248887822

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.648393547529074

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7982241074585619

> <JCHEM_PKA_STRONGEST_BASIC>
9.311853727911028

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
50.128800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029158
     RDKit          3D
gamma-Glutamylserine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.4062    1.2853    0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.1372    0.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0574   -0.4862   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    0.0984    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.1953   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.8438   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    0.2811    0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.0041   -0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6928   -0.8673    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -2.0138    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    1.2698   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    2.3977   -0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    1.2230   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -0.7158   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -1.9663   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    0.1254   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.6630    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.7723   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -0.5382    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.0124   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.5728   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.2004    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.3487    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.8131    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -0.5808   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.2809    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -1.1388   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.8497    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928    1.8070   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.6154    0.2209 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
  8 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4664.8604668.198   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4666.1954668.966   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4667.5294668.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4668.8634668.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4670.1974668.198   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4671.5324668.966   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4672.8664668.198   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4674.2004668.966   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4672.8664666.657   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4671.5324670.507   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4667.5294666.657   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4663.5254668.966   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4662.1914668.198   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4663.5254670.507   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    4664.8604666.657   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    4663.5254665.884   0.000  0.00  0.00           O+0
CONECT    1    2   12   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    3                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029158
HETATM    1  N1  UNL     1       3.406   1.285   0.605  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.294  -0.137   0.499  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.057  -0.486  -0.324  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.872   0.098   0.414  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.385  -0.195  -0.322  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.375  -0.844  -1.397  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.597   0.281   0.231  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.844  -0.004  -0.489  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.693  -0.867   0.447  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.989  -2.014   0.718  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.538   1.270  -0.818  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.077   2.398  -0.502  1.00  0.00           O  
HETATM   13  O4  UNL     1      -4.732   1.223  -1.495  1.00  0.00           O  
HETATM   14  C8  UNL     1       4.490  -0.716  -0.121  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.580  -1.966  -0.302  1.00  0.00           O  
HETATM   16  O6  UNL     1       5.535   0.125  -0.515  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.922   1.663   1.455  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.938   1.772  -0.210  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.097  -0.538   1.517  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.124  -0.012  -1.314  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.908  -1.573  -0.383  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.013   1.200   0.549  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.758  -0.349   1.422  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.617   0.813   1.110  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.649  -0.581  -1.408  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.937  -0.281   1.368  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.645  -1.139  -0.053  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.451  -2.850   0.535  1.00  0.00           H  
HETATM   29  H13 UNL     1      -5.493   1.807  -1.167  1.00  0.00           H  
HETATM   30  H14 UNL     1       6.028   0.615   0.221  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    6    7
CONECT    7    8   24
CONECT    8    9   11   25
CONECT    9   10   26   27
CONECT   10   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0029158
     RDKit          3D
gamma-Glutamylserine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.4062    1.2853    0.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.1372    0.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0574   -0.4862   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    0.0984    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.1953   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.8438   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    0.2811    0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.0041   -0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6928   -0.8673    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -2.0138    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    1.2698   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    2.3977   -0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    1.2230   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -0.7158   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -1.9663   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    0.1254   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.6630    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.7723   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -0.5382    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.0124   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.5728   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.2004    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.3487    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.8131    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -0.5808   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.2809    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -1.1388   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.8497    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928    1.8070   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    0.6154    0.2209 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
  8 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
g-Glutamylserine	Generator
Γ-glutamylserine	Generator
gamma-Glutamate serine dipeptide	HMDB
gamma-Glutamate-serine dipeptide	HMDB
GE-S dipeptide	HMDB
GES dipeptide	HMDB
GGlu-ser	HMDB
L-gamma-Glutamyl-L-serine	HMDB
Γ-glu-ser	HMDB
Γ-L-glu-L-ser	HMDB
Γ-L-glutamyl-L-serine	HMDB
L-Γ-glutamyl-L-serine	HMDB
N-Γ-glutamylserine	HMDB
N-L-Γ-glutamylserine	HMDB
N-L-Γ-glutamyl-L-serine	HMDB
gamma-Glu-ser	HMDB
gamma-L-Glu-L-ser	HMDB
gamma-L-Glutamyl-L-serine	HMDB
N-gamma-Glutamylserine	HMDB
N-L-gamma-Glutamylserine	HMDB
N-L-gamma-Glutamyl-L-serine	HMDB
N-Γ-L-glutamyl-L-serine	HMDB
N-gamma-L-Glutamyl-L-serine	HMDB
(2S)-2-Amino-4-{[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}butanoate	HMDB
gamma-Glutamylserine	HMDB

Chemical Formula

C₈H₁₄N₂O₆

Average Molecular Weight

234.208

Monoisotopic Molecular Weight

234.085186179

IUPAC Name

(2S)-2-amino-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid

CAS Registry Number

5875-35-4

SMILES

N[C@@H](CCC(=O)N[C@@H](CO)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1

InChI Key

SQBNIUOYNOKDTI-WHFBIAKZSA-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
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Serine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Beta-hydroxy acid
Hydroxy acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-5.73	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.2 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-4.9	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.13 m³·mol⁻¹	ChemAxon
Polarizability	21.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	151.37	30932474
DeepCCS	[M-H]-	148.975	30932474
DeepCCS	[M-2H]-	182.008	30932474
DeepCCS	[M+Na]+	157.416	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	147.7	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamylserine	N[C@@H](CCC(=O)N[C@@H](CO)C(O)=O)C(O)=O	3161.8	Standard polar	33892256
gamma-Glutamylserine	N[C@@H](CCC(=O)N[C@@H](CO)C(O)=O)C(O)=O	1892.6	Standard non polar	33892256
gamma-Glutamylserine	N[C@@H](CCC(=O)N[C@@H](CO)C(O)=O)C(O)=O	2479.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamylserine,1TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2187.6	Semi standard non polar	33892256
gamma-Glutamylserine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)CC[C@H](N)C(=O)O	2176.5	Semi standard non polar	33892256
gamma-Glutamylserine,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CO)C(=O)O	2158.8	Semi standard non polar	33892256
gamma-Glutamylserine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O	2238.0	Semi standard non polar	33892256
gamma-Glutamylserine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CO)C(=O)O	2189.1	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2148.6	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O)[Si](C)(C)C	2369.7	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)C(=O)O	2243.1	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #2	C[Si](C)(C)OC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2157.8	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)C(=O)O	2240.8	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2203.7	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2162.3	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)C(=O)O	2252.9	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2180.8	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O[Si](C)(C)C	2242.9	Semi standard non polar	33892256
gamma-Glutamylserine,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2148.7	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2163.5	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2384.0	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2232.8	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2384.5	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2212.2	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CO)C(=O)O	2326.8	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2255.3	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2193.9	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2249.6	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2212.4	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #6	C[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2364.8	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2264.6	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2266.7	Semi standard non polar	33892256
gamma-Glutamylserine,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2186.4	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2261.5	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2271.7	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2343.2	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2390.5	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2361.1	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2385.3	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2215.1	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2235.7	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #3	C[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2408.6	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #3	C[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2344.7	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2246.6	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2310.5	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #5	C[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2394.0	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #5	C[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2359.6	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2265.6	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2287.4	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2365.3	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2412.0	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2424.9	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2318.9	Standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2226.2	Semi standard non polar	33892256
gamma-Glutamylserine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2291.2	Standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2395.2	Semi standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2365.3	Standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2234.4	Semi standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2329.7	Standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2407.9	Semi standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2411.0	Standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2387.9	Semi standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2412.3	Standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2392.3	Semi standard non polar	33892256
gamma-Glutamylserine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2396.0	Standard non polar	33892256
gamma-Glutamylserine,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2426.1	Semi standard non polar	33892256
gamma-Glutamylserine,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2429.3	Standard non polar	33892256
gamma-Glutamylserine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2446.9	Semi standard non polar	33892256
gamma-Glutamylserine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)CC[C@H](N)C(=O)O	2443.8	Semi standard non polar	33892256
gamma-Glutamylserine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CO)C(=O)O	2437.2	Semi standard non polar	33892256
gamma-Glutamylserine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O	2505.8	Semi standard non polar	33892256
gamma-Glutamylserine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CO)C(=O)O	2457.2	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2621.5	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2832.3	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2711.6	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2636.9	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2693.4	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2677.3	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2649.0	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2724.0	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2659.9	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2721.3	Semi standard non polar	33892256
gamma-Glutamylserine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2649.5	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2857.0	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.1	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2929.3	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3082.4	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2921.6	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CO)C(=O)O	3039.5	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2908.6	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2878.1	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2912.8	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2877.5	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3046.2	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2936.3	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2931.5	Semi standard non polar	33892256
gamma-Glutamylserine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.6	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3111.5	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2975.4	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@@H](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	3262.0	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@@H](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	3048.0	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CO)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	3276.8	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CO)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	3043.4	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3062.8	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2976.3	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3283.3	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3035.2	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3118.1	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2980.6	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3275.0	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3032.6	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3136.6	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2981.8	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@@H](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	3275.9	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@@H](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	3046.5	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)CC[C@@H](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	3298.4	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)CC[C@@H](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	3025.7	Standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)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	3105.7	Semi standard non polar	33892256
gamma-Glutamylserine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO)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	2987.1	Standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3484.2	Semi standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3186.3	Standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3303.8	Semi standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3137.4	Standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@@H](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	3486.4	Semi standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)CC[C@@H](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	3206.3	Standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](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	3473.2	Semi standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](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	3208.8	Standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@@H](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	3453.6	Semi standard non polar	33892256
gamma-Glutamylserine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)CC[C@@H](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	3220.3	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-Glutamylserine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamylserine 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-Glutamylserine 10V, Positive-QTOF	splash10-00kr-0980000000-dbc6e83d991ec80318bf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 20V, Positive-QTOF	splash10-0079-4910000000-609be3f861417e0812e2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 40V, Positive-QTOF	splash10-0a4i-9300000000-83e5d3133edcc001be28	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 10V, Negative-QTOF	splash10-00m0-0590000000-ee79071c660e6356cc0d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 20V, Negative-QTOF	splash10-000i-2930000000-544bb5b60bcde74dd326	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 40V, Negative-QTOF	splash10-0pic-9300000000-24b743f373c56c936474	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 10V, Positive-QTOF	splash10-001i-5910000000-1dc1a847006024f3d84f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 20V, Positive-QTOF	splash10-001i-9300000000-bbeb6ecdea4ce0166ace	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 40V, Positive-QTOF	splash10-0a59-9000000000-b04d1934ed51bcbc1788	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 10V, Negative-QTOF	splash10-0g30-4960000000-849dd42a519f73d6facf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 20V, Negative-QTOF	splash10-0fmi-4910000000-97d131f18259454a5a86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylserine 40V, Negative-QTOF	splash10-0fef-9100000000-3f8a49fd907736c8b6e8	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112150

KNApSAcK ID

Not Available

Chemspider ID

18691889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22844748

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for gamma-Glutamylserine (HMDB0029158)

MOL for HMDB0029158 (gamma-Glutamylserine)

3D MOL for HMDB0029158 (gamma-Glutamylserine)

3D SDF for HMDB0029158 (gamma-Glutamylserine)

3D-SDF for HMDB0029158 (gamma-Glutamylserine)

PDB for HMDB0029158 (gamma-Glutamylserine)

3D PDB for HMDB0029158 (gamma-Glutamylserine)

SMILES for HMDB0029158 (gamma-Glutamylserine)

INCHI for HMDB0029158 (gamma-Glutamylserine)

Structure for HMDB0029158 (gamma-Glutamylserine)

3D Structure for HMDB0029158 (gamma-Glutamylserine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra