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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:37 UTC

Update Date

2021-09-14 15:37:04 UTC

HMDB ID

HMDB0029082

Secondary Accession Numbers

HMDB29082

Metabolite Identification

Common Name

Tryptophyl-Glutamate

Description

Tryptophyl-Glutamate is a dipeptide composed of tryptophan and glutamate. It 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. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0029082
     RDKit          3D
Tryptophyl-Glutamate
 43 44  0  0  0  0  0  0  0  0999 V2000
    1.2385   -0.5392   -2.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -0.4957   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.3163    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.3884    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -1.7318    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.9483    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.7749    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -0.4296    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.8692    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    1.8870    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    1.5278    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.2391    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.1041   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.6237   -2.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    0.1070   -0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.7159   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -0.3509   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -1.3522   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -0.7339    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -0.2786    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -0.6384    2.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    1.6571    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    1.8955    1.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    2.2975    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.3027   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.3512   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.5178   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.2645    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.3482   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -2.4795   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -2.8507    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -1.1964    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    1.0841    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    2.8960    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    2.2944    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.3100    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.2737   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.8990   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.0834   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.9624    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -2.1081   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.1785    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    2.2743   -0.7546 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 12  4  1  0
 12  7  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv1652304062014182D          

 24 25  0  0  0  0            999 V2000
   -1.6750   -0.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -0.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8  4  1  0  0  0  0
 12  7  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029082

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCC(O)=O)C(O)=O

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

> <INCHI_KEY>
PWIQCLSQVQBOQV-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.494973283224034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.2415391355912506

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.160436937350887

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3708478983381642

> <JCHEM_PKA_STRONGEST_BASIC>
7.959254118385158

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.2906

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029082
     RDKit          3D
Tryptophyl-Glutamate
 43 44  0  0  0  0  0  0  0  0999 V2000
    1.2385   -0.5392   -2.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -0.4957   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.3163    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.3884    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -1.7318    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.9483    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.7749    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -0.4296    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.8692    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    1.8870    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    1.5278    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.2391    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.1041   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.6237   -2.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    0.1070   -0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.7159   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -0.3509   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -1.3522   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -0.7339    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -0.2786    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -0.6384    2.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    1.6571    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    1.8955    1.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    2.2975    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.3027   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.3512   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.5178   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.2645    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.3482   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -2.4795   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -2.8507    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -1.1964    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    1.0841    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    2.8960    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    2.2944    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.3100    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.2737   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.8990   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.0834   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.9624    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -2.1081   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.1785    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    2.2743   -0.7546 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 12  4  1  0
 12  7  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 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  N   UNK     0      -3.127  -0.786   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.127   0.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.460   1.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.794   0.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.201   1.381   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.231   0.236   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.461  -1.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.955  -0.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.925  -1.922   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.400  -3.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.907  -3.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.937  -2.562   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.793   1.524   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.793   3.064   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.459   0.754   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.874   1.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.208   0.754   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.542   1.524   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.875   0.754   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.209   1.524   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.875  -0.786   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.874   3.064   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.208   3.834   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.459   3.834   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9    4                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0029082
HETATM    1  N1  UNL     1       1.238  -0.539  -2.235  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.438  -0.496  -0.995  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.191   0.316   0.060  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.480  -0.388   0.257  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.771  -1.732   0.108  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.070  -1.948   0.360  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.632  -0.775   0.669  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.925  -0.430   1.019  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.287   0.869   1.313  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.341   1.887   1.265  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.055   1.528   0.915  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.672   0.239   0.618  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.859   0.104  -1.342  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.001   0.624  -2.478  1.00  0.00           O  
HETATM   15  N3  UNL     1      -1.940   0.107  -0.441  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.238   0.716  -0.781  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.218  -0.351  -1.155  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.498  -1.352  -0.083  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.105  -0.734   1.106  1.00  0.00           C  
HETATM   20  O2  UNL     1      -6.271  -0.279   1.162  1.00  0.00           O  
HETATM   21  O3  UNL     1      -4.334  -0.638   2.281  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.702   1.657   0.240  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.983   1.896   1.265  1.00  0.00           O  
HETATM   24  O5  UNL     1      -4.907   2.298   0.116  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.771  -1.303  -2.803  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.036   0.351  -2.735  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.261  -1.518  -0.586  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.612   0.264   0.985  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.313   1.348  -0.307  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.044  -2.480  -0.174  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.607  -2.851   0.335  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.681  -1.196   1.063  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.324   1.084   1.583  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.633   2.896   1.503  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.284   2.294   0.866  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.928  -0.310   0.532  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.025   1.274  -1.755  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.766  -0.899  -2.038  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.154   0.083  -1.568  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.600  -1.962   0.178  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.250  -2.108  -0.464  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.447   0.178   2.895  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.439   2.274  -0.755  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3   13   27
CONECT    3    4   28   29
CONECT    4    5    5   12
CONECT    5    6   30
CONECT    6    7   31
CONECT    7    8    8   12
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   13   14   14   15
CONECT   15   16   36
CONECT   16   17   22   37
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20   20   21
CONECT   21   42
CONECT   22   23   23   24
CONECT   24   43
END

HMDB0029082
     RDKit          3D
Tryptophyl-Glutamate
 43 44  0  0  0  0  0  0  0  0999 V2000
    1.2385   -0.5392   -2.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -0.4957   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.3163    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.3884    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -1.7318    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.9483    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.7749    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -0.4296    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.8692    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    1.8870    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    1.5278    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.2391    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.1041   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.6237   -2.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    0.1070   -0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.7159   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -0.3509   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -1.3522   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -0.7339    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -0.2786    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -0.6384    2.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    1.6571    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    1.8955    1.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    2.2975    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.3027   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.3512   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.5178   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.2645    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.3482   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -2.4795   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -2.8507    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -1.1964    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    1.0841    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    2.8960    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    2.2944    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.3100    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.2737   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.8990   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.0834   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.9624    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -2.1081   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.1785    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    2.2743   -0.7546 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 12  4  1  0
 12  7  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 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
Tryptophyl-glutamic acid	Generator
L-Tryptophyl-L-glutamate	HMDB
TRP-Glu	HMDB
Tryptophan glutamate dipeptide	HMDB
Tryptophan-glutamate dipeptide	HMDB
Tryptophylglutamate	HMDB
W-e Dipeptide	HMDB
WE dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}pentanedioate	HMDB
H-Tryptophyl-hydroxyglutamine	HMDB

Chemical Formula

C₁₆H₁₉N₃O₅

Average Molecular Weight

333.344

Monoisotopic Molecular Weight

333.132470724

IUPAC Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]pentanedioic acid

Traditional Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCC(O)=O)C(O)=O

InChI Identifier

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

InChI Key

PWIQCLSQVQBOQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27015276)

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	-2.24	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	7.96	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	33.49 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
DarkChem	[M+H]+	176.657	31661259
DarkChem	[M-H]-	170.844	31661259
DeepCCS	[M+H]+	172.149	30932474
DeepCCS	[M-H]-	169.791	30932474
DeepCCS	[M-2H]-	202.677	30932474
DeepCCS	[M+Na]+	178.242	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
Tryptophyl-Glutamate	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCC(O)=O)C(O)=O	4428.8	Standard polar	33892256
Tryptophyl-Glutamate	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCC(O)=O)C(O)=O	2401.1	Standard non polar	33892256
Tryptophyl-Glutamate	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCC(O)=O)C(O)=O	3370.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Glutamate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3282.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3290.2	Semi standard non polar	33892256
Tryptophyl-Glutamate,1TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O	3343.2	Semi standard non polar	33892256
Tryptophyl-Glutamate,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CCC(=O)O)C(=O)O)C2=CC=CC=C21	3293.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)O)C(=O)O	3319.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3166.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	3290.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(=O)O)C(=O)O	3255.0	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	3250.5	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3234.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3225.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #5	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	3246.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3237.6	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3202.6	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #8	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	3422.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O	3305.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3174.6	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3016.2	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3210.6	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3066.5	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3170.0	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2998.1	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	3381.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	3173.7	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	3366.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	3181.7	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	3249.8	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	3109.7	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3165.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3002.0	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3126.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2950.2	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3345.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3151.3	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	3227.6	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	3064.1	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3207.5	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3107.1	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3158.3	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3030.2	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3315.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3115.0	Standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	3209.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	3026.8	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3261.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3146.9	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3191.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3093.3	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	3376.2	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	3234.4	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3155.0	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3035.9	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3176.8	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3097.7	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3115.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3016.5	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3303.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3232.0	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3328.3	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3190.6	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3185.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3122.8	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3322.8	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3201.2	Standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3298.3	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3158.1	Standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3302.5	Semi standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3228.0	Standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3273.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3165.9	Standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3159.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3115.0	Standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3334.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3247.4	Standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3343.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3225.5	Standard non polar	33892256
Tryptophyl-Glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3331.2	Semi standard non polar	33892256
Tryptophyl-Glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3242.1	Standard non polar	33892256
Tryptophyl-Glutamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3586.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3605.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O	3600.0	Semi standard non polar	33892256
Tryptophyl-Glutamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CCC(=O)O)C(=O)O)C2=CC=CC=C21	3557.0	Semi standard non polar	33892256
Tryptophyl-Glutamate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)O)C(=O)O	3604.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3738.5	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3828.3	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(=O)O)C(=O)O	3790.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3791.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3783.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3755.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3786.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3787.2	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3743.6	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3922.5	Semi standard non polar	33892256
Tryptophyl-Glutamate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O	3789.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3897.5	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3605.4	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3975.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3642.0	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3924.8	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3523.8	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4129.3	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3671.0	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	4125.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	3710.1	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3995.6	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3617.9	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3926.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3566.8	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3817.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3505.0	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4118.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3691.9	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3911.2	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3602.1	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3971.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3660.6	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3921.0	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3531.7	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4097.8	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3665.0	Standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3894.4	Semi standard non polar	33892256
Tryptophyl-Glutamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3566.3	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4225.3	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	3846.6	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4051.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3760.8	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	4290.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	3836.4	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3941.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3709.2	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4065.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3819.1	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3989.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3679.8	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4279.5	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3901.3	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4239.9	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3829.9	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4045.1	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3767.2	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4292.0	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3882.9	Standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4214.7	Semi standard non polar	33892256
Tryptophyl-Glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3793.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Glutamate 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 - Tryptophyl-Glutamate 10V, Positive-QTOF	splash10-0159-0549000000-ba8fe03fb565a224c752	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 20V, Positive-QTOF	splash10-0pbc-0910000000-377d5b18259e60856539	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 40V, Positive-QTOF	splash10-053u-1900000000-e9d2c0806bd2e51f0e2e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 10V, Negative-QTOF	splash10-001i-0039000000-684c79852e0585543387	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 20V, Negative-QTOF	splash10-0h3j-0985000000-80b3385286166794f96d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 40V, Negative-QTOF	splash10-0zia-3900000000-728e449f906b50c06fb0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 10V, Negative-QTOF	splash10-03l0-0459000000-b0939a46f0686c6ef047	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 20V, Negative-QTOF	splash10-0f89-0921000000-5c6ffe26bb68175d2433	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 40V, Negative-QTOF	splash10-0gbl-3900000000-6876700666f0a75d9f99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 10V, Positive-QTOF	splash10-0019-0905000000-4cb3a1c28e0309f8538b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 20V, Positive-QTOF	splash10-0543-0900000000-faf56a3d2bd796a3fe63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Glutamate 40V, Positive-QTOF	splash10-0006-1900000000-ac251cc038b9e7e6f9d1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112087

KNApSAcK ID

Not Available

Chemspider ID

2868834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3634442

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 Tryptophyl-Glutamate (HMDB0029082)

MOL for HMDB0029082 (Tryptophyl-Glutamate)

3D MOL for HMDB0029082 (Tryptophyl-Glutamate)

3D SDF for HMDB0029082 (Tryptophyl-Glutamate)

3D-SDF for HMDB0029082 (Tryptophyl-Glutamate)

PDB for HMDB0029082 (Tryptophyl-Glutamate)

3D PDB for HMDB0029082 (Tryptophyl-Glutamate)

SMILES for HMDB0029082 (Tryptophyl-Glutamate)

INCHI for HMDB0029082 (Tryptophyl-Glutamate)

Structure for HMDB0029082 (Tryptophyl-Glutamate)

3D Structure for HMDB0029082 (Tryptophyl-Glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra