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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:37 UTC

Update Date

2021-09-14 15:37:04 UTC

HMDB ID

HMDB0029085

Secondary Accession Numbers

HMDB29085

Metabolite Identification

Common Name

Tryptophyl-Histidine

Description

Tryptophyl-Histidine is a dipeptide composed of tryptophan and histidine. 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

HMDB0029085
     RDKit          3D
Tryptophyl-Histidine
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.1140   -3.4228    0.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.2826    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -2.3830   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.3696   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -1.4413    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -0.3021   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.5160   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.7864   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    2.4562   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    1.8446   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    0.5741   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.1246   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -1.0675    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.0462    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.0960    0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    0.1015    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.1220    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.0270    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    1.2462    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.4216    0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181    2.9633    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    2.1184    2.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.3050   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -0.5417   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    1.3534   -1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -4.2763    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -3.5272   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.4740    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.3420   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -3.3846   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -2.3191    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548   -0.0801    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037    2.3135   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    3.4482   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    2.3226   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.0975   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -2.0034    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.9862    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.0583    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -0.2778    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    0.5818   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    3.9299    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    2.2512    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.2052   -2.0701 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
 12  4  1  0
 22 18  1  0
 12  7  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 25 44  1  0
M  END

  Mrv1652304062014182D          

 25 27  0  0  0  0            999 V2000
   -0.7346   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -1.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -3.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361   -3.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    0.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -0.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029085

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O3/c18-13(5-10-7-20-14-4-2-1-3-12(10)14)16(23)22-15(17(24)25)6-11-8-19-9-21-11/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)

> <INCHI_KEY>
KBUBZAMBIVEFEI-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O3

> <MOLECULAR_WEIGHT>
341.3645

> <EXACT_MASS>
341.148789499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66637843489676

> <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]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-2.174628722822554

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.797285522420399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4903643152584776

> <JCHEM_PKA_STRONGEST_BASIC>
7.9852544406204

> <JCHEM_POLAR_SURFACE_AREA>
136.89000000000001

> <JCHEM_REFRACTIVITY>
91.0619

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029085
     RDKit          3D
Tryptophyl-Histidine
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.1140   -3.4228    0.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.2826    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -2.3830   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.3696   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -1.4413    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -0.3021   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.5160   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.7864   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    2.4562   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    1.8446   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    0.5741   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.1246   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -1.0675    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.0462    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.0960    0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    0.1015    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.1220    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.0270    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    1.2462    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.4216    0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181    2.9633    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    2.1184    2.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.3050   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -0.5417   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    1.3534   -1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -4.2763    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -3.5272   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.4740    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.3420   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -3.3846   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -2.3191    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548   -0.0801    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037    2.3135   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    3.4482   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    2.3226   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.0975   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -2.0034    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.9862    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.0583    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -0.2778    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    0.5818   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    3.9299    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    2.2512    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.2052   -2.0701 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
 12  4  1  0
 22 18  1  0
 12  7  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 25 44  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      -1.371  -0.521   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.141  -1.855   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.371  -3.188   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.681  -1.855   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.451  -0.521   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.451  -3.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.991  -3.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.896  -1.942   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.361  -2.418   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.361  -3.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.896  -4.434   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.576  -5.941   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.721  -6.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.185  -6.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.505  -4.989   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.169  -0.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.939   0.813   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.479   0.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.384   2.059   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.848   1.583   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.848   0.043   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.384  -0.433   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.939  -1.855   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.479  -1.855   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.169  -3.188   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    1   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0029085
HETATM    1  N1  UNL     1      -0.114  -3.423   0.570  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.040  -2.283   0.793  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.055  -2.383  -0.276  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.112  -1.370  -0.320  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.390  -1.441   0.226  1.00  0.00           C  
HETATM    6  N2  UNL     1      -5.064  -0.302  -0.001  1.00  0.00           N  
HETATM    7  C5  UNL     1      -4.248   0.516  -0.690  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.464   1.786  -1.174  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.483   2.456  -1.880  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.260   1.845  -2.108  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.085   0.574  -1.606  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.038  -0.125  -0.897  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.233  -1.067   0.788  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.748   0.046   1.183  1.00  0.00           O  
HETATM   15  N3  UNL     1       1.116  -1.096   0.353  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.962   0.102   0.335  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.084  -0.122   1.298  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.014   1.027   1.360  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.169   1.246   0.644  1.00  0.00           C  
HETATM   20  N4  UNL     1       5.723   2.422   0.998  1.00  0.00           N  
HETATM   21  C16 UNL     1       4.918   2.963   1.948  1.00  0.00           C  
HETATM   22  N5  UNL     1       3.893   2.118   2.160  1.00  0.00           N  
HETATM   23  C17 UNL     1       2.503   0.305  -1.020  1.00  0.00           C  
HETATM   24  O2  UNL     1       2.200  -0.542  -1.931  1.00  0.00           O  
HETATM   25  O3  UNL     1       3.318   1.353  -1.378  1.00  0.00           O  
HETATM   26  H1  UNL     1      -0.556  -4.276   0.998  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.002  -3.527  -0.470  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.534  -2.474   1.778  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.548  -2.342  -1.283  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.568  -3.385  -0.243  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.749  -2.319   0.756  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.055  -0.080   0.301  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.404   2.313  -1.025  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.615   3.448  -2.274  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.452   2.323  -2.657  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.115   0.098  -1.789  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.513  -2.003   0.037  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.386   0.986   0.682  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.652  -1.058   1.099  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.636  -0.278   2.318  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.592   0.582  -0.098  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.115   3.930   2.431  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.103   2.251   2.831  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.036   1.205  -2.070  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3   13   28
CONECT    3    4   29   30
CONECT    4    5    5   12
CONECT    5    6   31
CONECT    6    7   32
CONECT    7    8    8   12
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   13   14   14   15
CONECT   15   16   37
CONECT   16   17   23   38
CONECT   17   18   39   40
CONECT   18   19   19   22
CONECT   19   20   41
CONECT   20   21   21
CONECT   21   22   42
CONECT   22   43
CONECT   23   24   24   25
CONECT   25   44
END

HMDB0029085
     RDKit          3D
Tryptophyl-Histidine
 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.1140   -3.4228    0.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.2826    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -2.3830   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.3696   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -1.4413    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -0.3021   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.5160   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.7864   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    2.4562   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    1.8446   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    0.5741   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.1246   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -1.0675    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.0462    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.0960    0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    0.1015    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.1220    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.0270    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    1.2462    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.4216    0.9977 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181    2.9633    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    2.1184    2.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.3050   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -0.5417   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    1.3534   -1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -4.2763    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -3.5272   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.4740    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -2.3420   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -3.3846   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -2.3191    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548   -0.0801    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037    2.3135   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    3.4482   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    2.3226   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.0975   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -2.0034    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.9862    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.0583    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -0.2778    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    0.5818   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    3.9299    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    2.2512    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.2052   -2.0701 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
 12  4  1  0
 22 18  1  0
 12  7  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 25 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-histidine	HMDB
TRP-His	HMDB
Tryptophan histidine dipeptide	HMDB
Tryptophan-histidine dipeptide	HMDB
Tryptophylhistidine	HMDB
W-H Dipeptide	HMDB
WH Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(1H-imidazol-5-yl)propanoate	HMDB
Tryptophyl-histidine	MeSH

Chemical Formula

C₁₇H₁₉N₅O₃

Average Molecular Weight

341.3645

Monoisotopic Molecular Weight

341.148789499

IUPAC Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C17H19N5O3/c18-13(5-10-7-20-14-4-2-1-3-12(10)14)16(23)22-15(17(24)25)6-11-8-19-9-21-11/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)

InChI Key

KBUBZAMBIVEFEI-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
Histidine 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 or derivatives
Indole
Imidazolyl carboxylic acid derivative
Aralkylamine
Benzenoid
Fatty acyl
Fatty amide
Substituted pyrrole
Imidazole
Pyrrole
Heteroaromatic compound
Azole
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029085)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	-2.16	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	7.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.06 m³·mol⁻¹	ChemAxon
Polarizability	34.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.532	31661259
DarkChem	[M-H]-	173.433	31661259
DeepCCS	[M+H]+	173.826	30932474
DeepCCS	[M-H]-	171.468	30932474
DeepCCS	[M-2H]-	204.877	30932474
DeepCCS	[M+Na]+	180.104	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.6	32859911
AllCCS	[M-H]-	180.6	32859911
AllCCS	[M+Na-2H]-	180.5	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Histidine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CN=CN1)C(O)=O	4565.4	Standard polar	33892256
Tryptophyl-Histidine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CN=CN1)C(O)=O	3019.7	Standard non polar	33892256
Tryptophyl-Histidine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CN=CN1)C(O)=O	3738.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Histidine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3410.8	Semi standard non polar	33892256
Tryptophyl-Histidine,1TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3477.0	Semi standard non polar	33892256
Tryptophyl-Histidine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CN=C[NH]2)C(=O)O)C2=CC=CC=C21	3453.1	Semi standard non polar	33892256
Tryptophyl-Histidine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN=C[NH]1)C(=O)O	3439.6	Semi standard non polar	33892256
Tryptophyl-Histidine,1TMS,isomer #5	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3505.7	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	3397.2	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	3179.9	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #10	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3506.6	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #10	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3231.3	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3489.0	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3253.8	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3462.3	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3132.9	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3353.8	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3152.3	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3375.4	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3091.3	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #5	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3529.7	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #5	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3359.9	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3436.0	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3266.2	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #7	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3391.1	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #7	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3280.6	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #8	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3504.9	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #8	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3264.6	Standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CN=C[NH]1)C(=O)O	3382.7	Semi standard non polar	33892256
Tryptophyl-Histidine,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CN=C[NH]1)C(=O)O	3229.2	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3456.4	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3286.8	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #10	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3606.1	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #10	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3383.9	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3359.2	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3289.6	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #12	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3506.2	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #12	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3297.2	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3464.2	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3332.7	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3451.7	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3274.3	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	3376.8	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	3159.6	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3356.0	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3234.8	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3446.8	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3215.4	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3436.3	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3218.5	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3425.5	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3154.1	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3317.9	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3154.5	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #8	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3508.0	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #8	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3369.5	Standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #9	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(CC1=CN=C[NH]1)C(=O)O	3464.2	Semi standard non polar	33892256
Tryptophyl-Histidine,3TMS,isomer #9	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(CC1=CN=C[NH]1)C(=O)O	3387.7	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3558.1	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3341.5	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #10	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(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3589.6	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #10	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(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3452.4	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3464.3	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3341.1	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3462.1	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3338.8	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3463.4	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3275.8	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3350.1	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3224.2	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3447.6	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3225.2	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3454.2	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3297.0	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3409.4	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3223.2	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #8	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(CC1=CN=C[NH]1)C(=O)O	3477.7	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #8	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(CC1=CN=C[NH]1)C(=O)O	3394.5	Standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #9	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3615.3	Semi standard non polar	33892256
Tryptophyl-Histidine,4TMS,isomer #9	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3410.3	Standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3590.2	Semi standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3430.3	Standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3570.6	Semi standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3362.4	Standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	3489.2	Semi standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	3346.2	Standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3454.6	Semi standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3314.7	Standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #5	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(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3619.8	Semi standard non polar	33892256
Tryptophyl-Histidine,5TMS,isomer #5	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(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3470.8	Standard non polar	33892256
Tryptophyl-Histidine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3618.3	Semi standard non polar	33892256
Tryptophyl-Histidine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3445.7	Standard non polar	33892256
Tryptophyl-Histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3710.3	Semi standard non polar	33892256
Tryptophyl-Histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3718.7	Semi standard non polar	33892256
Tryptophyl-Histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CN=C[NH]2)C(=O)O)C2=CC=CC=C21	3715.3	Semi standard non polar	33892256
Tryptophyl-Histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN=C[NH]1)C(=O)O	3706.0	Semi standard non polar	33892256
Tryptophyl-Histidine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3807.6	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3880.7	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3571.6	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3994.1	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3589.0	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	4019.8	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3614.5	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3994.5	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3546.1	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3895.3	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3553.7	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3872.4	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3477.6	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	4026.0	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3692.7	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3885.7	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3613.6	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3889.9	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3649.8	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3993.5	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3641.5	Standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #9	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(CC1=CN=C[NH]1)C(=O)O	3881.1	Semi standard non polar	33892256
Tryptophyl-Histidine,2TBDMS,isomer #9	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(CC1=CN=C[NH]1)C(=O)O	3567.3	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	4196.3	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	3810.3	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4351.6	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3900.2	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	4025.0	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3774.8	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	4139.2	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3816.2	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4202.6	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3876.3	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #14	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(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	4173.9	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #14	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(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3754.9	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,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(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	4002.9	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,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(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3681.9	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4052.5	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3777.9	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4146.1	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3802.9	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	4175.2	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3773.0	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4113.8	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3696.2	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	4003.9	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	3656.0	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	4203.3	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3834.9	Standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #9	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(CC1=CN=C[NH]1)C(=O)O	4219.6	Semi standard non polar	33892256
Tryptophyl-Histidine,3TBDMS,isomer #9	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(CC1=CN=C[NH]1)C(=O)O	3893.4	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	4488.8	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	4041.0	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #10	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(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	4525.7	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #10	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(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	4113.0	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4313.6	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3983.5	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	4360.1	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	4016.8	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	4306.4	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	3897.7	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4127.1	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3869.7	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,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(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4231.4	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,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(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3899.4	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4323.5	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4022.4	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	4258.5	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3873.4	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #8	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(CC1=CN=C[NH]1)C(=O)O	4364.4	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #8	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(CC1=CN=C[NH]1)C(=O)O	3985.3	Standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4504.2	Semi standard non polar	33892256
Tryptophyl-Histidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4034.4	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-Histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-6920000000-c17af04c1308917726b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Histidine GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-5901000000-e0bdcd052e096758c825	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Histidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Histidine 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-Histidine 10V, Positive-QTOF	splash10-052f-0729000000-744517a95e603823581e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 20V, Positive-QTOF	splash10-0a4l-0900000000-0340fb7607eaab529979	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 40V, Positive-QTOF	splash10-053u-1900000000-861f5682b6c8798543ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 10V, Negative-QTOF	splash10-0006-0129000000-549ab17fb43a647fcdfd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 20V, Negative-QTOF	splash10-0ukm-2965000000-83e46b72263423310962	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 40V, Negative-QTOF	splash10-0f79-6900000000-ee04f81b0e7290fe4457	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 10V, Positive-QTOF	splash10-0006-0109000000-77575f230df7b7408a36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 20V, Positive-QTOF	splash10-0006-0901000000-cec3c580f84824df001e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 40V, Positive-QTOF	splash10-0006-2910000000-348e608097571d3c287c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 10V, Negative-QTOF	splash10-0006-0109000000-ce149bcb47e4bf08d6ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 20V, Negative-QTOF	splash10-0k9x-5914000000-8bf7e3a48dc3302f9c75	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Histidine 40V, Negative-QTOF	splash10-014l-6910000000-d232b3edad47aadc41d8	2021-09-23	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112090

KNApSAcK ID

Not Available

Chemspider ID

16568401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218250

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

Joshi S, Ghosh I, Pokhrel S, Madler L, Nau WM: Interactions of amino acids and polypeptides with metal oxide nanoparticles probed by fluorescent indicator adsorption and displacement. ACS Nano. 2012 Jun 26;6(6):5668-79. doi: 10.1021/nn301669t. Epub 2012 May 22. [PubMed:22591378 ]

Showing metabocard for Tryptophyl-Histidine (HMDB0029085)

MOL for HMDB0029085 (Tryptophyl-Histidine)

3D MOL for HMDB0029085 (Tryptophyl-Histidine)

3D SDF for HMDB0029085 (Tryptophyl-Histidine)

3D-SDF for HMDB0029085 (Tryptophyl-Histidine)

PDB for HMDB0029085 (Tryptophyl-Histidine)

3D PDB for HMDB0029085 (Tryptophyl-Histidine)

SMILES for HMDB0029085 (Tryptophyl-Histidine)

INCHI for HMDB0029085 (Tryptophyl-Histidine)

Structure for HMDB0029085 (Tryptophyl-Histidine)

3D Structure for HMDB0029085 (Tryptophyl-Histidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra