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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:39 UTC

Update Date

2021-09-14 15:37:04 UTC

HMDB ID

HMDB0029090

Secondary Accession Numbers

HMDB29090

Metabolite Identification

Common Name

Tryptophyl-Phenylalanine

Description

Tryptophyl-Phenylalanine is a dipeptide composed of tryptophan and phenylalanine. 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


  Mrv1652304062014192D          

 26 28  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
    1.7404    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -0.2791    0.0000 C   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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

HMDB0029090
     RDKit          3D
Tryptophyl-Phenylalanine
 47 49  0  0  0  0  0  0  0  0999 V2000
    1.3556    2.8919   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    1.4878   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    1.5237    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.1707    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.4504    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.6624    1.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -1.8264    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -2.8888   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225   -2.8014   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -1.6691   -2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -0.6122   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.6871   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    0.8115   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.3982   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    1.4803   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    0.7918    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    0.7806   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    0.1087   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916    0.7952    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366    0.1437    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -1.2113    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -1.9300    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.2469   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.4722    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    2.4741    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.9803    2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    3.3356   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    2.9788   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.9560   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    2.1509   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.0669    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.0324    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.3973    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -3.7848    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -3.6237   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -1.5640   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    0.3060   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    2.5039   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -0.2654    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    0.2392   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    1.8180   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    1.8769    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    0.6697    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3897   -1.7147    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -2.9811   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -1.8617   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.7952    3.4629 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
 22 23  2  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
 12  4  1  0
 23 18  1  0
 12  7  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
M  END


  Mrv1652304062014192D          

 26 28  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
    1.7404    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -0.2791    0.0000 C   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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029090

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3/c21-16(11-14-12-22-17-9-5-4-8-15(14)17)19(24)23-18(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
IMMPMHKLUUZKAZ-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O3

> <MOLECULAR_WEIGHT>
351.399

> <EXACT_MASS>
351.158291553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17560245042487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.03217736916796023

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.66042287514372

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7795456700220904

> <JCHEM_PKA_STRONGEST_BASIC>
7.959211128736779

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
98.1192

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trp-phe

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029090
     RDKit          3D
Tryptophyl-Phenylalanine
 47 49  0  0  0  0  0  0  0  0999 V2000
    1.3556    2.8919   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    1.4878   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    1.5237    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.1707    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.4504    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.6624    1.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -1.8264    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -2.8888   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225   -2.8014   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -1.6691   -2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -0.6122   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.6871   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    0.8115   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.3982   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    1.4803   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    0.7918    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    0.7806   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    0.1087   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916    0.7952    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366    0.1437    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -1.2113    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -1.9300    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.2469   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.4722    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    2.4741    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.9803    2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    3.3356   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    2.9788   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.9560   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    2.1509   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.0669    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.0324    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.3973    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -3.7848    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -3.6237   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -1.5640   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    0.3060   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    2.5039   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -0.2654    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    0.2392   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    1.8180   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    1.8769    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    0.6697    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3897   -1.7147    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -2.9811   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -1.8617   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.7952    3.4629 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
 22 23  2  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
 12  4  1  0
 23 18  1  0
 12  7  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  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       3.249   2.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.789   2.146   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.559   0.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.789  -0.521   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.249  -0.521   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.939  -1.855   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.479  -1.855   0.000  0.00  0.00           O+0
HETATM   26  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   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0029090
HETATM    1  N1  UNL     1       1.356   2.892  -1.178  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.698   1.488  -0.908  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.864   1.524   0.053  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.328   0.171   0.425  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.073  -0.450   1.626  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.644  -1.662   1.619  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.259  -1.826   0.433  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.989  -2.889  -0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.523  -2.801  -1.349  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.336  -1.669  -2.105  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.622  -0.612  -1.619  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.075  -0.687  -0.335  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.521   0.811  -0.323  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.612  -0.398  -0.020  1.00  0.00           O  
HETATM   15  N3  UNL     1      -0.704   1.480  -0.093  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.841   0.792   0.482  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.928   0.781  -0.565  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.166   0.109  -0.122  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.192   0.795   0.492  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.337   0.144   0.901  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.490  -1.211   0.710  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.464  -1.930   0.089  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.325  -1.247  -0.311  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.206   1.472   1.728  1.00  0.00           C  
HETATM   25  O2  UNL     1      -1.599   2.474   2.149  1.00  0.00           O  
HETATM   26  O3  UNL     1      -3.273   0.980   2.470  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.266   3.336  -1.508  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.720   2.979  -2.004  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.937   0.956  -1.850  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.687   2.151  -0.342  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.488   2.067   0.965  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.501  -0.032   2.458  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.641  -2.397   2.384  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.125  -3.785   0.542  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.090  -3.624  -1.753  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.743  -1.564  -3.111  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.445   0.306  -2.175  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.788   2.504  -0.348  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.552  -0.265   0.667  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.513   0.239  -1.443  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.156   1.818  -0.921  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.133   1.877   0.673  1.00  0.00           H  
HETATM   43  H17 UNL     1      -7.147   0.670   1.384  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.390  -1.715   1.034  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.578  -2.981  -0.061  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.554  -1.862  -0.792  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.206   0.795   3.463  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3   13   29
CONECT    3    4   30   31
CONECT    4    5    5   12
CONECT    5    6   32
CONECT    6    7   33
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   13   14   14   15
CONECT   15   16   38
CONECT   16   17   24   39
CONECT   17   18   40   41
CONECT   18   19   19   23
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   46
CONECT   24   25   25   26
CONECT   26   47
END

HMDB0029090
     RDKit          3D
Tryptophyl-Phenylalanine
 47 49  0  0  0  0  0  0  0  0999 V2000
    1.3556    2.8919   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    1.4878   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    1.5237    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.1707    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.4504    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.6624    1.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -1.8264    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -2.8888   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225   -2.8014   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -1.6691   -2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -0.6122   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746   -0.6871   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    0.8115   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.3982   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    1.4803   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    0.7918    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    0.7806   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    0.1087   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916    0.7952    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366    0.1437    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -1.2113    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -1.9300    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.2469   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.4722    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    2.4741    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.9803    2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    3.3356   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    2.9788   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.9560   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    2.1509   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.0669    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.0324    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.3973    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -3.7848    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -3.6237   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -1.5640   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    0.3060   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    2.5039   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -0.2654    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    0.2392   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    1.8180   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    1.8769    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    0.6697    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3897   -1.7147    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -2.9811   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -1.8617   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.7952    3.4629 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
 22 23  2  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
 12  4  1  0
 23 18  1  0
 12  7  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-phenylalanine	HMDB
TRP-Phe	HMDB
Tryptophan phenylalanine dipeptide	HMDB
Tryptophan-phenylalanine dipeptide	HMDB
Tryptophylphenylalanine	HMDB
W-F Dipeptide	HMDB
WF Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-phenylpropanoate	HMDB

Chemical Formula

C₂₀H₂₁N₃O₃

Average Molecular Weight

351.399

Monoisotopic Molecular Weight

351.158291553

IUPAC Name

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

Traditional Name

trp-phe

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C20H21N3O3/c21-16(11-14-12-22-17-9-5-4-8-15(14)17)19(24)23-18(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0029090)

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	0.03	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	0.032	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.12 m³·mol⁻¹	ChemAxon
Polarizability	37.18 Å³	ChemAxon
Number of Rings	3	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]+	182.024	31661259
DarkChem	[M-H]-	177.994	31661259
DeepCCS	[M+H]+	178.037	30932474
DeepCCS	[M-H]-	175.679	30932474
DeepCCS	[M-2H]-	209.542	30932474
DeepCCS	[M+Na]+	184.768	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.61 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6991 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	88.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1719.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	249.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	378.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	368.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	360.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	929.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	459.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1200.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	296.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	267.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	70.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Phenylalanine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O	4556.3	Standard polar	33892256
Tryptophyl-Phenylalanine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2684.1	Standard non polar	33892256
Tryptophyl-Phenylalanine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O	3459.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Phenylalanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3168.0	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,1TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O	3242.8	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,1TMS,isomer #3	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CC=CC=C2)C(=O)O)C2=CC=CC=C21	3273.3	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O	3256.1	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3187.4	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3065.3	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3194.7	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3068.5	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3179.2	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3006.3	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3365.1	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3211.8	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O	3268.7	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O	3126.6	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3227.8	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3150.0	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O	3207.6	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O	3141.5	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3325.7	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3177.0	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3189.8	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3069.8	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3202.2	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3123.9	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3156.7	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3083.1	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3359.0	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3235.7	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #6	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=CC=CC=C1)C(=O)O	3365.4	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #6	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=CC=CC=C1)C(=O)O	3259.3	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3211.1	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3176.6	Standard non polar	33892256
Tryptophyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3383.1	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3245.2	Standard non polar	33892256
Tryptophyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3339.6	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3205.2	Standard non polar	33892256
Tryptophyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3205.2	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3137.1	Standard non polar	33892256
Tryptophyl-Phenylalanine,4TMS,isomer #4	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=CC=CC=C1)C(=O)O	3391.6	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,4TMS,isomer #4	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=CC=CC=C1)C(=O)O	3295.1	Standard non polar	33892256
Tryptophyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3401.3	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3276.5	Standard non polar	33892256
Tryptophyl-Phenylalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3500.1	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O	3513.4	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CC=CC=C2)C(=O)O)C2=CC=CC=C21	3521.7	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O	3544.3	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3651.1	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3474.4	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3748.6	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3466.5	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3657.6	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3399.6	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3870.0	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3554.9	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,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=CC=CC=C1)C(=O)O	3683.5	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,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=CC=CC=C1)C(=O)O	3489.7	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3733.2	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3527.0	Standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #7	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=CC=CC=C1)C(=O)O	3716.5	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #7	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=CC=CC=C1)C(=O)O	3480.7	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	4018.9	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3724.7	Standard non polar	33892256
Tryptophyl-Phenylalanine,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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3778.0	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3620.4	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3873.7	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3699.8	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3840.2	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3598.7	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #5	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=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4048.9	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #5	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=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3721.9	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #6	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=CC=CC=C1)C(=O)O	4108.0	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #6	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=CC=CC=C1)C(=O)O	3773.7	Standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3863.7	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3679.5	Standard non polar	33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	4236.9	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3958.7	Standard non polar	33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	4150.6	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)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	3866.3	Standard non polar	33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #3	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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3969.7	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #3	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=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3829.4	Standard non polar	33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #4	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=CC=CC=C1)C(=O)O	4258.4	Semi standard non polar	33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #4	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=CC=CC=C1)C(=O)O	3924.8	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-Phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-8912000000-d0adab48c4161b1f36d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Phenylalanine GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5915000000-2a3223801c8700750df5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Phenylalanine 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-Phenylalanine 10V, Positive-QTOF	splash10-0pbi-1609000000-dbbdb4f37215f0a3da8e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 20V, Positive-QTOF	splash10-052f-0901000000-6f43d1ee712ed99e0b1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 40V, Positive-QTOF	splash10-000x-3900000000-d1369b052dc80f0280e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 10V, Negative-QTOF	splash10-0udi-0009000000-0a5fc8014e1aa1f80528	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 20V, Negative-QTOF	splash10-114i-2849000000-8b520a421aa3f02bc934	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 40V, Negative-QTOF	splash10-022l-5900000000-2a7559224fed53b842f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 10V, Positive-QTOF	splash10-0udr-0409000000-bd54f1f2f4cf1cf9fae0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 20V, Positive-QTOF	splash10-0006-0900000000-a0b8d39df3f95aeadc9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 40V, Positive-QTOF	splash10-0006-1900000000-4b8b86528451a712e5b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 10V, Negative-QTOF	splash10-0udi-0109000000-c258c1bbcd4af7ce7788	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 20V, Negative-QTOF	splash10-0udi-3914000000-b25bdd744098e4443765	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 40V, Negative-QTOF	splash10-0gdl-2900000000-c229476cfc7bda2699e3	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

FDB112094

KNApSAcK ID

Not Available

Chemspider ID

3627800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4427709

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

Molnar J, Engi H, Mandi Y, Somlai C, Penke B, Szabo A, Orosz A: Effects of nontoxic heat shock protein 90 inhibitor peptide derivatives on reversal of MDR of tumor cells. In Vivo. 2007 Mar-Apr;21(2):429-33. [PubMed:17436599 ]
Hagiwara D, Miyake H, Morimoto H, Murai M, Fujii T, Matsuo M: Studies on neurokinin antagonists. 1. The design of novel tripeptides possessing the glutaminyl-D-tryptophylphenylalanine sequence as substance P antagonists. J Med Chem. 1992 May 29;35(11):2015-25. [PubMed:1375965 ]

Showing metabocard for Tryptophyl-Phenylalanine (HMDB0029090)

MOL for HMDB0029090 (Tryptophyl-Phenylalanine)

3D MOL for HMDB0029090 (Tryptophyl-Phenylalanine)

3D SDF for HMDB0029090 (Tryptophyl-Phenylalanine)

3D-SDF for HMDB0029090 (Tryptophyl-Phenylalanine)

PDB for HMDB0029090 (Tryptophyl-Phenylalanine)

3D PDB for HMDB0029090 (Tryptophyl-Phenylalanine)

SMILES for HMDB0029090 (Tryptophyl-Phenylalanine)

INCHI for HMDB0029090 (Tryptophyl-Phenylalanine)

Structure for HMDB0029090 (Tryptophyl-Phenylalanine)

3D Structure for HMDB0029090 (Tryptophyl-Phenylalanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra