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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:56 UTC

Update Date

2021-09-14 15:41:43 UTC

HMDB ID

HMDB0029160

Secondary Accession Numbers

HMDB29160

Metabolite Identification

Common Name

gamma-Glutamyltryptophan

Description

gamma-Glutamyltryptophan is a dipeptide composed of gamma-glutamate and tryptophan, 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-Glutamyltryptophan 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

HMDB0029160
     RDKit          3D
gamma-Glutamyltryptophan
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.5778    0.7098   -0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928   -0.3884   -0.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2331    0.2594   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.7449    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -0.0393    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.1981   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -0.7289    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.0161    0.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5186   -0.3087    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.3923    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    1.6029    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    1.9039    1.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.9103    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    0.7172   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.4120   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -1.3466   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -1.1895   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.0515    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.1172   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -1.0801   -2.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.8841   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -1.0040    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -2.0386    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -0.4067    2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    0.2174   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421    1.3162   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237   -1.1761   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    0.8238   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    1.0598    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -1.3231    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -1.4582   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -1.7574    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    1.0928    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -1.4211    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -0.1003    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    2.2350    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    2.7519    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.4474   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401   -0.5677   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -2.2704   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.9558   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    1.8308   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379    0.5493    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 18 10  1  0
 18 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv1652304062014292D          

 24 25  0  0  0  0            999 V2000
 2499.2870 2499.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0010 2499.5887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.0010 2500.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4290 2500.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8571 2500.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.5711 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2851 2500.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5711 2501.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8571 2499.5887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 2501.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 2499.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4290 2499.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 2498.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2453 2499.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4608 2499.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2892 2498.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9022 2498.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.6869 2498.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8584 2499.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5729 2499.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4015 2500.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5810 2500.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029160

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13-/m0/s1

> <INCHI_KEY>
CATMPQFFVNKDEY-AAEUAGOBSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.63577130000221

> <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-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.0427799558710786

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.03776060707125

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9755306404636581

> <JCHEM_PKA_STRONGEST_BASIC>
9.312076211083765

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.29060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029160
     RDKit          3D
gamma-Glutamyltryptophan
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.5778    0.7098   -0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928   -0.3884   -0.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2331    0.2594   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.7449    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -0.0393    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.1981   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -0.7289    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.0161    0.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5186   -0.3087    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.3923    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    1.6029    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    1.9039    1.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.9103    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    0.7172   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.4120   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -1.3466   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -1.1895   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.0515    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.1172   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -1.0801   -2.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.8841   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -1.0040    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -2.0386    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -0.4067    2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    0.2174   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421    1.3162   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237   -1.1761   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    0.8238   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    1.0598    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -1.3231    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -1.4582   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -1.7574    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    1.0928    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -1.4211    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -0.1003    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    2.2350    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    2.7519    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.4474   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401   -0.5677   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -2.2704   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.9558   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    1.8308   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379    0.5493    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 18 10  1  0
 18 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4665.3364665.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4666.6694665.899   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    4666.6694667.438   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    4668.0014668.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4669.3344667.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4670.6674668.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4672.0004667.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4673.3334668.206   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4674.6664667.438   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4673.3334669.745   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    4672.0004665.899   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    4668.0014669.745   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    4668.0014665.127   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4669.3344665.899   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4668.0014663.588   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4661.5254666.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4660.0604665.683   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4659.7404664.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4660.8844663.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4662.3494663.622   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4662.6694665.128   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4664.0034665.898   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4663.6834667.404   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    4662.1514667.565   0.000  0.00  0.00           N+0
CONECT    1    2   22                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    4                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   21   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   23   21    1                                                  
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0029160
HETATM    1  N1  UNL     1      -6.578   0.710  -0.260  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.593  -0.388  -0.066  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.233   0.259  -0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.145  -0.745   0.069  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.833  -0.039   0.002  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.840   1.198  -0.133  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.622  -0.729   0.085  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.626  -0.016   0.014  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.519  -0.309   1.161  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.806   0.392   1.034  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.194   1.603   1.563  1.00  0.00           C  
HETATM   12  N3  UNL     1       4.445   1.904   1.191  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.899   0.910   0.421  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.109   0.717  -0.206  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.383  -0.412  -0.963  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.381  -1.347  -1.063  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.141  -1.190  -0.445  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.908  -0.051   0.298  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.291  -0.117  -1.283  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.055  -1.080  -2.043  1.00  0.00           O  
HETATM   21  O3  UNL     1       2.205   0.884  -1.689  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.847  -1.004   1.272  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.269  -2.039   1.688  1.00  0.00           O  
HETATM   24  O5  UNL     1      -6.783  -0.407   2.130  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.445   0.217  -0.604  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.242   1.316  -1.042  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.724  -1.176  -0.829  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.129   0.824  -1.078  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.174   1.060   0.665  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.239  -1.323   1.004  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.219  -1.458  -0.798  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.616  -1.757   0.201  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.352   1.093   0.120  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.714  -1.421   1.187  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.030  -0.100   2.144  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.572   2.235   2.202  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.982   2.752   1.448  1.00  0.00           H  
HETATM   38  H14 UNL     1       6.891   1.447  -0.127  1.00  0.00           H  
HETATM   39  H15 UNL     1       7.340  -0.568  -1.461  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.514  -2.270  -1.644  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.385  -1.956  -0.550  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.829   1.831  -1.814  1.00  0.00           H  
HETATM   43  H19 UNL     1      -7.038   0.549   1.929  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3   22   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6    6    7
CONECT    7    8   32
CONECT    8    9   19   33
CONECT    9   10   34   35
CONECT   10   11   11   18
CONECT   11   12   36
CONECT   12   13   37
CONECT   13   14   14   18
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   19   20   20   21
CONECT   21   42
CONECT   22   23   23   24
CONECT   24   43
END

HMDB0029160
     RDKit          3D
gamma-Glutamyltryptophan
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.5778    0.7098   -0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928   -0.3884   -0.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2331    0.2594   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.7449    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -0.0393    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.1981   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -0.7289    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.0161    0.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5186   -0.3087    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.3923    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    1.6029    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    1.9039    1.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.9103    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089    0.7172   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -0.4120   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -1.3466   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -1.1895   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.0515    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.1172   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -1.0801   -2.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.8841   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -1.0040    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694   -2.0386    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -0.4067    2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    0.2174   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421    1.3162   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237   -1.1761   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    0.8238   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    1.0598    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -1.3231    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -1.4582   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -1.7574    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    1.0928    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -1.4211    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -0.1003    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    2.2350    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    2.7519    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.4474   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401   -0.5677   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -2.2704   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.9558   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    1.8308   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379    0.5493    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 18 10  1  0
 18 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
 24 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-gamma-Glu-L-TRP	ChEBI
L-g-Glu-L-TRP	Generator
L-Γ-glu-L-TRP	Generator
g-Glutamyltryptophan	Generator
Γ-glutamyltryptophan	Generator
gamma-Glutamate tryptophan dipeptide	HMDB
gamma-Glutamate-tryptophan dipeptide	HMDB
GE-W dipeptide	HMDB
GEW dipeptide	HMDB
GGlu-TRP	HMDB
L-gamma-Glutamyl-L-tryptophan	HMDB
gamma-L-Glutamyl-L-tryptophan	HMDB
gamma-Glutamyl-tryptophan	HMDB
gamma-Glu-TRP	HMDB
Bestim	HMDB
Γ-glu-TRP	HMDB
Γ-L-glu-L-TRP	HMDB
Γ-L-glutamyl-L-tryptophan	HMDB
L-Γ-glutamyl-L-tryptophan	HMDB
N-Γ-glutamyltryptophan	HMDB
N-L-Γ-glutamyltryptophan	HMDB
N-L-Γ-glutamyl-L-tryptophan	HMDB
gamma-L-Glu-L-TRP	HMDB
N-gamma-Glutamyltryptophan	HMDB
N-L-gamma-Glutamyltryptophan	HMDB
N-L-gamma-Glutamyl-L-tryptophan	HMDB
N-Γ-L-glutamyl-L-tryptophan	HMDB
N-gamma-L-Glutamyl-L-tryptophan	HMDB
g-Glu-TRP	HMDB
gamma-Glutamyltryptophan	HMDB, ChEBI

Chemical Formula

C₁₆H₁₉N₃O₅

Average Molecular Weight

333.344

Monoisotopic Molecular Weight

333.132470724

IUPAC Name

(2S)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

66471-20-3

SMILES

N[C@@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13-/m0/s1

InChI Key

CATMPQFFVNKDEY-AAEUAGOBSA-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
N-acyl-l-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
L-alpha-amino acid
Indole or derivatives
Indole
Fatty acyl
N-acyl-amine
Benzenoid
Substituted pyrrole
Dicarboxylic acid or derivatives
Fatty amide
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Organoheterocyclic compound
Carboxylic acid
Azacycle
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	-2.73	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.29 m³·mol⁻¹	ChemAxon
Polarizability	33.64 Å³	ChemAxon
Number of Rings	2	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-2H]-	210.056	30932474
DeepCCS	[M+Na]+	185.353	30932474
AllCCS	[M+H]+	176.1	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.4	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	177.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyltryptophan	N[C@@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	4461.0	Standard polar	33892256
gamma-Glutamyltryptophan	N[C@@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	2860.1	Standard non polar	33892256
gamma-Glutamyltryptophan	N[C@@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O	3487.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyltryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)CC[C@H](N)C(=O)O	3258.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3237.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O	3279.0	Semi standard non polar	33892256
gamma-Glutamyltryptophan,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3292.2	Semi standard non polar	33892256
gamma-Glutamyltryptophan,1TMS,isomer #5	C[Si](C)(C)N1C=C(C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C2=CC=CC=C21	3311.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3202.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O	3279.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3233.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O	3240.6	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CC[C@H](N)C(=O)O	3241.2	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	3228.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C	3237.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3202.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3229.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C	3363.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O	3238.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3195.3	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3106.3	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C	3215.6	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C	3095.8	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3156.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3088.1	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3306.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3242.3	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #13	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C	3337.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #13	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C	3201.4	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O	3214.5	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O	3159.5	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3178.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3077.9	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3176.3	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3025.3	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3320.2	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3187.7	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3211.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3136.2	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O	3231.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O	3084.3	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	3202.7	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	3083.8	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3328.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3204.8	Standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3185.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3158.5	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3308.2	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3199.8	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3177.7	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3155.9	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3332.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3280.2	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3204.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3148.4	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3191.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3090.5	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3159.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3067.0	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3315.2	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3208.5	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3301.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3253.3	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3209.5	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3136.5	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3316.2	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3255.7	Standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3342.3	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3193.6	Standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3325.5	Semi standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3186.2	Standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)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	3344.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)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	3243.5	Standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3199.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3141.3	Standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3324.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3256.8	Standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3345.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3250.7	Standard non polar	33892256
gamma-Glutamyltryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)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	3359.0	Semi standard non polar	33892256
gamma-Glutamyltryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)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	3241.6	Standard non polar	33892256
gamma-Glutamyltryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)CC[C@H](N)C(=O)O	3555.7	Semi standard non polar	33892256
gamma-Glutamyltryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3548.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O	3558.0	Semi standard non polar	33892256
gamma-Glutamyltryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3565.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C2=CC=CC=C21	3533.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3751.0	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O	3757.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3735.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3775.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CC[C@H](N)C(=O)O	3719.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3737.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3760.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3736.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3716.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3882.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3748.0	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3940.6	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3678.4	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3890.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3632.0	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3852.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3600.8	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #12	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](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4072.0	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #12	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](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3761.2	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4090.3	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3713.5	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3923.6	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3669.7	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3918.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3637.3	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3854.7	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3570.5	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4104.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.2	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3948.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3692.8	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3906.5	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3634.3	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3866.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3611.4	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4096.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3761.3	Standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3921.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3697.4	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)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	4263.7	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)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	3890.2	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4011.7	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3785.6	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #11	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](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4241.1	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #11	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](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3870.8	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)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	4075.4	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)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	3840.7	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4002.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3758.1	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3982.5	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3727.0	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4227.9	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3840.8	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)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	4246.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)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	3914.6	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4035.5	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3796.2	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)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	4244.8	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)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	3915.9	Standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4226.0	Semi standard non polar	33892256
gamma-Glutamyltryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3842.2	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-Glutamyltryptophan 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-Glutamyltryptophan 10V, Positive-QTOF	splash10-00m0-0496000000-955f21579e611a328053	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 20V, Positive-QTOF	splash10-0a4r-1590000000-3baf377b8eaec604789a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 40V, Positive-QTOF	splash10-053r-4910000000-592bb7868794a99b52e8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 10V, Negative-QTOF	splash10-001i-0049000000-198c341a7576a95f9e21	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 20V, Negative-QTOF	splash10-0h3i-1794000000-2a98f39f52643c686b9c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 40V, Negative-QTOF	splash10-0l6u-7910000000-d7e31a3cdd76558049d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 10V, Negative-QTOF	splash10-01q9-0139000000-95f278d77f67a4896fd1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 20V, Negative-QTOF	splash10-00yi-3792000000-83cc25eec7508574da69	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 40V, Negative-QTOF	splash10-016u-4900000000-9b49022e51e3a62c583c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 10V, Positive-QTOF	splash10-053i-0396000000-47d925a4e185ff5473d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 20V, Positive-QTOF	splash10-052r-0940000000-3ce8bd0eb3cd76609b1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyltryptophan 40V, Positive-QTOF	splash10-001i-9700000000-ea6a85f1b30cbfb762ab	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details

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

FDB112152

KNApSAcK ID

Not Available

Chemspider ID

2302065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3038501

PDB ID

Not Available

ChEBI ID

133028

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-Glutamyltryptophan (HMDB0029160)

MOL for HMDB0029160 (gamma-Glutamyltryptophan)

3D MOL for HMDB0029160 (gamma-Glutamyltryptophan)

3D SDF for HMDB0029160 (gamma-Glutamyltryptophan)

3D-SDF for HMDB0029160 (gamma-Glutamyltryptophan)

PDB for HMDB0029160 (gamma-Glutamyltryptophan)

3D PDB for HMDB0029160 (gamma-Glutamyltryptophan)

SMILES for HMDB0029160 (gamma-Glutamyltryptophan)

INCHI for HMDB0029160 (gamma-Glutamyltryptophan)

Structure for HMDB0029160 (gamma-Glutamyltryptophan)

3D Structure for HMDB0029160 (gamma-Glutamyltryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra