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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:40 UTC

Update Date

2021-09-14 15:37:04 UTC

HMDB ID

HMDB0029094

Secondary Accession Numbers

HMDB29094

Metabolite Identification

Common Name

Tryptophyl-Tryptophan

Description

Tryptophyl-Tryptophan is a dipeptied compoosed of two tryptophan residues. 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


  Mrv1652304062014202D          

 29 32  0  0  0  0            999 V2000
   -7.3826   -2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4602   -0.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -2.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0029094
     RDKit          3D
Tryptophyl-Tryptophan
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.9344   -1.2870    3.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.1093    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    0.3403    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -0.6383    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -1.3949    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -2.2024   -0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -2.0174   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -2.6333   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -2.2550   -3.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -1.2735   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.6673   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -1.0418   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.3390    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.5260    1.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    0.7002    1.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.3709    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.8504    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    0.6484    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -0.4440    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.2991    0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    0.8372   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    1.4450   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    2.6436   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    3.2337   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.6355   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.4235    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.9336   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    1.7911   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.5238   -1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -1.5213    3.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -2.0927    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    0.6764    3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    1.2519    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    0.7404    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -1.3148    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -2.8859   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -3.3941   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -2.7292   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.0071   -3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.0801   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    1.6914    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -0.7523    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.2831    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.9291    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.2399    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.9756    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.9539   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    3.1284   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    4.1849   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    3.0866   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.3421   -1.5420 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  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  2  0
 27 29  1  0
 12  4  1  0
 26 18  1  0
 12  7  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 29 51  1  0
M  END


  Mrv1652304062014202D          

 29 32  0  0  0  0            999 V2000
   -7.3826   -2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4602   -0.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -0.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -2.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029094

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
NQIHMZLGCZNZBN-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O3

> <MOLECULAR_WEIGHT>
390.4351

> <EXACT_MASS>
390.16919059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29753532317159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.13134490500215365

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.696532436695254

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8340649775283806

> <JCHEM_PKA_STRONGEST_BASIC>
7.959216410734242

> <JCHEM_POLAR_SURFACE_AREA>
124.0

> <JCHEM_REFRACTIVITY>
109.20570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tryptophyl-L-tryptophan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029094
     RDKit          3D
Tryptophyl-Tryptophan
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.9344   -1.2870    3.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.1093    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    0.3403    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -0.6383    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -1.3949    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -2.2024   -0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -2.0174   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -2.6333   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -2.2550   -3.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -1.2735   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.6673   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -1.0418   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.3390    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.5260    1.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    0.7002    1.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.3709    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.8504    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    0.6484    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -0.4440    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.2991    0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    0.8372   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    1.4450   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    2.6436   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    3.2337   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.6355   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.4235    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.9336   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    1.7911   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.5238   -1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -1.5213    3.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -2.0927    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    0.6764    3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    1.2519    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    0.7404    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -1.3148    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -2.8859   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -3.3941   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -2.7292   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.0071   -3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.0801   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    1.6914    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -0.7523    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.2831    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.9291    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.2399    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.9756    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.9539   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    3.1284   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    4.1849   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    3.0866   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.3421   -1.5420 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  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  2  0
 27 29  1  0
 12  4  1  0
 26 18  1  0
 12  7  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0     -13.781  -4.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.811  -3.626   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.335  -2.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.829  -1.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.799  -2.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.274  -4.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.392  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.553  -0.827   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -12.059  -0.507   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.058  -3.129   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.724  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.724  -0.819   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.058  -0.049   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.391  -0.049   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -6.391  -3.129   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.057  -2.359   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.057  -0.819   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.723  -3.129   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.723  -4.669   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.390  -2.359   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.056  -3.129   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.895  -4.660   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.611  -4.980   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.381  -3.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.351  -2.502   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.827  -1.038   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.333  -0.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.364  -1.862   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.888  -3.327   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0029094
HETATM    1  N1  UNL     1      -2.934  -1.287   3.123  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.503  -0.109   2.374  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.634   0.340   1.516  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.147  -0.638   0.553  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.308  -1.395   0.789  1.00  0.00           C  
HETATM    6  N2  UNL     1      -5.501  -2.202  -0.260  1.00  0.00           N  
HETATM    7  C5  UNL     1      -4.532  -2.017  -1.168  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.354  -2.633  -2.385  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.271  -2.255  -3.143  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.404  -1.273  -2.656  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.601  -0.667  -1.432  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.677  -1.042  -0.675  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.218  -0.339   1.705  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.773  -1.526   1.618  1.00  0.00           O  
HETATM   15  N3  UNL     1      -0.439   0.700   1.150  1.00  0.00           N  
HETATM   16  C12 UNL     1       0.837   0.371   0.507  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.919   0.850   1.420  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.290   0.648   0.965  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.122  -0.444   1.283  1.00  0.00           C  
HETATM   20  N4  UNL     1       5.303  -0.299   0.665  1.00  0.00           N  
HETATM   21  C16 UNL     1       5.313   0.837  -0.057  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.287   1.445  -0.858  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.065   2.644  -1.497  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.823   3.234  -1.314  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.868   2.635  -0.527  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.079   1.423   0.123  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.947   0.934  -0.829  1.00  0.00           C  
HETATM   28  O2  UNL     1       0.138   1.791  -1.236  1.00  0.00           O  
HETATM   29  O3  UNL     1       1.956   0.524  -1.692  1.00  0.00           O  
HETATM   30  H1  UNL     1      -2.249  -1.521   3.872  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.148  -2.093   2.495  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.347   0.676   3.187  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.289   1.252   0.951  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.479   0.740   2.151  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.922  -1.315   1.678  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.304  -2.886  -0.349  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.012  -3.394  -2.779  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.122  -2.729  -4.094  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.556  -1.007  -3.296  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.954   0.080  -1.057  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.715   1.691   1.169  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.940  -0.752   0.475  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.769   0.283   2.394  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.817   1.929   1.682  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.801  -1.240   1.929  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.097  -0.976   0.737  1.00  0.00           H  
HETATM   47  H18 UNL     1       7.248   0.954  -0.978  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.803   3.128  -2.120  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.618   4.185  -1.809  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.879   3.087  -0.371  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.478  -0.342  -1.542  1.00  0.00           H  
CONECT    1    2   30   31
CONECT    2    3   13   32
CONECT    3    4   33   34
CONECT    4    5    5   12
CONECT    5    6   35
CONECT    6    7   36
CONECT    7    8    8   12
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   12   40
CONECT   13   14   14   15
CONECT   15   16   41
CONECT   16   17   27   42
CONECT   17   18   43   44
CONECT   18   19   19   26
CONECT   19   20   45
CONECT   20   21   46
CONECT   21   22   22   26
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   27   28   28   29
CONECT   29   51
END

HMDB0029094
     RDKit          3D
Tryptophyl-Tryptophan
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.9344   -1.2870    3.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.1093    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    0.3403    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -0.6383    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -1.3949    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -2.2024   -0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -2.0174   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -2.6333   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -2.2550   -3.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -1.2735   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.6673   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -1.0418   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.3390    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.5260    1.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    0.7002    1.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.3709    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.8504    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    0.6484    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -0.4440    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.2991    0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126    0.8372   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    1.4450   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    2.6436   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    3.2337   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.6355   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.4235    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.9336   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    1.7911   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.5238   -1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -1.5213    3.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -2.0927    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    0.6764    3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    1.2519    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    0.7404    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -1.3148    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -2.8859   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -3.3941   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -2.7292   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.0071   -3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.0801   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    1.6914    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -0.7523    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.2831    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.9291    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.2399    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.9756    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.9539   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    3.1284   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    4.1849   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    3.0866   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -0.3421   -1.5420 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  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  2  0
 27 29  1  0
 12  4  1  0
 26 18  1  0
 12  7  1  0
 26 21  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-tryptophan	HMDB
TRP-TRP	HMDB
Tryptophan tryptophan dipeptide	HMDB
Tryptophan-tryptophan dipeptide	HMDB
Tryptophyltryptophan	HMDB
W-W Dipeptide	HMDB
WW Dipeptide	HMDB
1-Tryptophan-1-tryptophan	HMDB
Tryptophan-tryptophan	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoate	HMDB
Tryptophyl-tryptophan	MeSH

Chemical Formula

C₂₂H₂₂N₄O₃

Average Molecular Weight

390.4351

Monoisotopic Molecular Weight

390.16919059

IUPAC Name

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

Traditional Name

L-tryptophyl-L-tryptophan

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	0.13	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.13	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.21 m³·mol⁻¹	ChemAxon
Polarizability	41.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	191.44	31661259
DarkChem	[M-H]-	188.128	31661259
DeepCCS	[M-2H]-	218.816	30932474
DeepCCS	[M+Na]+	194.043	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.7	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.4	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Tryptophan	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	5356.6	Standard polar	33892256
Tryptophyl-Tryptophan	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	3358.3	Standard non polar	33892256
Tryptophyl-Tryptophan	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	4107.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Tryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3835.9	Semi standard non polar	33892256
Tryptophyl-Tryptophan,1TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3919.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,1TMS,isomer #3	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)C2=CC=CC=C21	3907.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3944.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,1TMS,isomer #5	C[Si](C)(C)N1C=C(CC(NC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C(=O)O)C2=CC=CC=C21	3922.9	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3861.5	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3577.3	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #10	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)C2=CC=CC=C21	3928.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #10	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)C2=CC=CC=C21	3594.9	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3914.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3607.9	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3826.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3506.5	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3849.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3551.7	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3821.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3500.7	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #5	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4032.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #5	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3708.0	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3897.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3638.8	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #7	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3885.2	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #7	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3648.4	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #8	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3902.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #8	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3642.3	Standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3910.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3607.6	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3949.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3701.0	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3998.5	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3758.4	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3867.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3699.4	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3898.2	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3667.7	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3868.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3704.7	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3883.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3625.1	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3846.2	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3588.5	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3870.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3658.6	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3845.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3598.6	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3830.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3578.3	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3817.2	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3524.3	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3827.0	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3582.7	Standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3996.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3765.6	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	3995.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	3778.2	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3949.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3713.1	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4008.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3813.4	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3873.3	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3703.1	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3992.5	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3772.9	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3950.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3710.8	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3853.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3656.2	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3835.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3595.8	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3853.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3663.3	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3825.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3577.4	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	4005.0	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	3810.3	Standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4031.2	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3774.1	Standard non polar	33892256
Tryptophyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4016.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3791.3	Standard non polar	33892256
Tryptophyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3981.5	Semi standard non polar	33892256
Tryptophyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3719.3	Standard non polar	33892256
Tryptophyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4015.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	3788.2	Standard non polar	33892256
Tryptophyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3859.9	Semi standard non polar	33892256
Tryptophyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3668.6	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4051.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3819.9	Standard non polar	33892256
Tryptophyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)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	4056.9	Semi standard non polar	33892256
Tryptophyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)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	3788.3	Standard non polar	33892256
Tryptophyl-Tryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	4153.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4191.9	Semi standard non polar	33892256
Tryptophyl-Tryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)C2=CC=CC=C21	4197.0	Semi standard non polar	33892256
Tryptophyl-Tryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	4225.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(CC(NC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C(=O)O)C2=CC=CC=C21	4207.9	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4352.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3999.5	Standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)C2=CC=CC=C21	4400.7	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)C2=CC=CC=C21	3956.1	Standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4422.2	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3969.5	Standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	4348.0	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3913.9	Standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4418.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3967.2	Standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4347.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3908.1	Standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4550.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4084.5	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	4362.5	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	4028.7	Standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4413.2	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4055.1	Standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4365.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4027.1	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	4417.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	3971.2	Standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4694.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4248.1	Standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4739.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4253.5	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4571.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4227.5	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4511.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4173.1	Standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4574.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4232.6	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4580.3	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4086.3	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4454.9	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4161.1	Standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4576.0	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4241.3	Standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4452.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4171.9	Standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4549.5	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4112.8	Standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4472.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4057.8	Standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4544.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4116.2	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4737.5	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4262.0	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	4767.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	4312.1	Standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4825.0	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4379.9	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4929.0	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4435.9	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4689.8	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4319.3	Standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4902.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4462.9	Standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4825.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4375.7	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4660.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4365.3	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4555.6	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4247.8	Standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4663.9	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4370.9	Standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4646.3	Semi standard non polar	33892256
Tryptophyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4204.5	Standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	4925.1	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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=C[NH]C2=CC=CC=C12)C(=O)O	4433.5	Standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4889.4	Semi standard non polar	33892256
Tryptophyl-Tryptophan,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([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4356.9	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-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-053f-4933000000-c1a364398cd666a9fc7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Tryptophan GC-MS (1 TMS) - 70eV, Positive	splash10-0abi-4900100000-9d79027f1d6cf4631db3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Tryptophan 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-Tryptophan 10V, Positive-QTOF	splash10-0596-0509000000-d8724483ad3549fb2f29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 20V, Positive-QTOF	splash10-0a4l-0902000000-56390d418f64f0fca931	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 40V, Positive-QTOF	splash10-053u-0900000000-a1e3fccea5b9a7dfbb28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 10V, Negative-QTOF	splash10-000i-0019000000-b5f5b53b2896c0496f0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 20V, Negative-QTOF	splash10-0f79-1498000000-55180381b255c188f980	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 40V, Negative-QTOF	splash10-0l0l-4930000000-5d7de15cfe628827987b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 10V, Positive-QTOF	splash10-0006-0109000000-9719b8bb8f30c8429550	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 20V, Positive-QTOF	splash10-052f-0902000000-019b85f2f42affde566b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 40V, Positive-QTOF	splash10-0006-0900000000-0a8de6104c8b9171f93c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 10V, Negative-QTOF	splash10-000i-0019000000-d4eacbc23ca8c323c8ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 20V, Negative-QTOF	splash10-000i-1569000000-7db43718e190c6298700	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tryptophan 40V, Negative-QTOF	splash10-014l-0920000000-012228e5188ac636311f	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	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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

FDB112098

KNApSAcK ID

Not Available

Chemspider ID

281740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

318292

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

Mirassou Y, Santiveri CM, Perez de Vega MJ, Gonzalez-Muniz R, Jimenez MA: Disulfide bonds versus TrpTrp pairs in irregular beta-hairpins: NMR structure of vammin loop 3-derived peptides as a case study. Chembiochem. 2009 Mar 23;10(5):902-10. doi: 10.1002/cbic.200800834. [PubMed:19294654 ]

Showing metabocard for Tryptophyl-Tryptophan (HMDB0029094)

MOL for HMDB0029094 (Tryptophyl-Tryptophan)

3D MOL for HMDB0029094 (Tryptophyl-Tryptophan)

3D SDF for HMDB0029094 (Tryptophyl-Tryptophan)

3D-SDF for HMDB0029094 (Tryptophyl-Tryptophan)

PDB for HMDB0029094 (Tryptophyl-Tryptophan)

3D PDB for HMDB0029094 (Tryptophyl-Tryptophan)

SMILES for HMDB0029094 (Tryptophyl-Tryptophan)

INCHI for HMDB0029094 (Tryptophyl-Tryptophan)

Structure for HMDB0029094 (Tryptophyl-Tryptophan)

3D Structure for HMDB0029094 (Tryptophyl-Tryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra