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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

HMDB0029095

Secondary Accession Numbers

HMDB29095

Metabolite Identification

Common Name

Tryptophyl-Tyrosine

Description

Tryptophyl-Tyrosine is a dipeptide composed of tryptophan and tyrosine. 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          

 27 29  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
    3.8029    0.4353    0.0000 O   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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

HMDB0029095
     RDKit          3D
Tryptophyl-Tyrosine
 48 50  0  0  0  0  0  0  0  0999 V2000
    0.7509    0.5090   -1.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.4849   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    0.1420    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.1047    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.4821    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    2.9691    0.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    1.9740    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    1.9036    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.7292    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.4388    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.4169    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.7948    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -1.4692    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -2.3667    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.3725   -0.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -2.1870   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -1.7970    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.4823    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.3609   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    0.8592   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.9987   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    3.2463   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.9044    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    0.6679    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -3.6118   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -4.0543   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -4.4714   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    1.0275   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.1360   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.9941   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.6573    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.6209    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    3.0576    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.9920    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    2.8289    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269    0.6508   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -1.4302    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.3102    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -0.5212   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.1592   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.9193    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065   -2.6061    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -1.2626   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    0.9654   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    3.8230   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    2.8177    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.6255    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -5.4565   -0.2281 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
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 12  4  1  0
 24 18  1  0
 12  7  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END


  Mrv1652304062014202D          

 27 29  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
    3.8029    0.4353    0.0000 O   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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029095

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)

> <INCHI_KEY>
TYYLDKGBCJGJGW-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O4

> <MOLECULAR_WEIGHT>
367.3984

> <EXACT_MASS>
367.153206175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12040378447821

> <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-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2727328958347007

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.516811051287823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.557578292820513

> <JCHEM_PKA_STRONGEST_BASIC>
7.946997943320554

> <JCHEM_POLAR_SURFACE_AREA>
128.44

> <JCHEM_REFRACTIVITY>
100.1001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trp-tyr

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029095
     RDKit          3D
Tryptophyl-Tyrosine
 48 50  0  0  0  0  0  0  0  0999 V2000
    0.7509    0.5090   -1.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.4849   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    0.1420    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.1047    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.4821    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    2.9691    0.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    1.9740    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    1.9036    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.7292    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.4388    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.4169    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.7948    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -1.4692    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -2.3667    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.3725   -0.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -2.1870   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -1.7970    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.4823    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.3609   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    0.8592   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.9987   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    3.2463   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.9044    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    0.6679    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -3.6118   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -4.0543   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -4.4714   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    1.0275   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.1360   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.9941   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.6573    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.6209    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    3.0576    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.9920    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    2.8289    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269    0.6508   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -1.4302    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.3102    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -0.5212   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.1592   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.9193    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065   -2.6061    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -1.2626   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    0.9654   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    3.8230   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    2.8177    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.6255    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -5.4565   -0.2281 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
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 12  4  1  0
 24 18  1  0
 12  7  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  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  O   UNK     0       7.099   0.813   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.789  -0.521   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.249  -0.521   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.939  -1.855   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.479  -1.855   0.000  0.00  0.00           O+0
HETATM   27  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   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0029095
HETATM    1  N1  UNL     1       0.751   0.509  -1.168  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.224  -0.485  -0.241  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.687   0.142   1.038  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.807   1.105   0.810  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.734   2.482   0.815  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.960   2.969   0.572  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.824   1.974   0.410  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.186   1.904   0.144  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.869   0.729   0.018  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.146  -0.439   0.168  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.785  -0.417   0.434  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.129   0.795   0.554  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.116  -1.469   0.020  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.384  -2.367   0.830  1.00  0.00           O  
HETATM   15  N3  UNL     1      -1.131  -1.373  -0.614  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.282  -2.187  -0.525  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.321  -1.797   0.464  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.929  -0.482   0.282  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.065  -0.361  -0.508  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.682   0.859  -0.710  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.171   1.999  -0.119  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.794   3.246  -0.318  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.052   1.904   0.664  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.442   0.668   0.857  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.962  -3.612  -0.337  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.822  -4.054  -0.372  1.00  0.00           O  
HETATM   27  O4  UNL     1      -3.031  -4.471  -0.111  1.00  0.00           O  
HETATM   28  H1  UNL     1      -0.055   1.027  -0.787  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.498   0.136  -2.097  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.081  -0.994  -0.738  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.102  -0.657   1.715  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.855   0.621   1.595  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.819   3.058   0.991  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.199   3.992   0.519  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.718   2.829   0.034  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.927   0.651  -0.188  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.606  -1.430   0.084  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.195  -1.310   0.555  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.256  -0.521  -1.299  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.845  -2.159  -1.552  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.860  -1.919   1.488  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.107  -2.606   0.443  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.471  -1.263  -0.977  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.561   0.965  -1.318  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.492   3.823  -1.111  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.683   2.818   1.109  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.572   0.625   1.472  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.016  -5.457  -0.228  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3   13   30
CONECT    3    4   31   32
CONECT    4    5    5   12
CONECT    5    6   33
CONECT    6    7   34
CONECT    7    8    8   12
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   13   14   14   15
CONECT   15   16   39
CONECT   16   17   25   40
CONECT   17   18   41   42
CONECT   18   19   19   24
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   23
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   47
CONECT   25   26   26   27
CONECT   27   48
END

HMDB0029095
     RDKit          3D
Tryptophyl-Tyrosine
 48 50  0  0  0  0  0  0  0  0999 V2000
    0.7509    0.5090   -1.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.4849   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    0.1420    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.1047    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.4821    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    2.9691    0.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    1.9740    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    1.9036    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.7292    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455   -0.4388    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.4169    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.7948    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -1.4692    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -2.3667    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.3725   -0.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -2.1870   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -1.7970    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.4823    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.3609   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    0.8592   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.9987   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    3.2463   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.9044    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422    0.6679    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -3.6118   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -4.0543   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -4.4714   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    1.0275   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.1360   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.9941   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.6573    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.6209    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    3.0576    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.9920    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    2.8289    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269    0.6508   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -1.4302    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.3102    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -0.5212   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -2.1592   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.9193    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065   -2.6061    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -1.2626   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    0.9654   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    3.8230   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    2.8177    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.6255    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -5.4565   -0.2281 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
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 12  4  1  0
 24 18  1  0
 12  7  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-tyrosine	HMDB
TRP-Tyr	HMDB
Tryptophan tyrosine dipeptide	HMDB
Tryptophan-tyrosine dipeptide	HMDB
Tryptophyltyrosine	HMDB
W-Y dipeptide	HMDB
WY dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoate	HMDB
Tryptophyl-tyrosine	MeSH

Chemical Formula

C₂₀H₂₁N₃O₄

Average Molecular Weight

367.3984

Monoisotopic Molecular Weight

367.153206175

IUPAC Name

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

Traditional Name

trp-tyr

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)

InChI Key

TYYLDKGBCJGJGW-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
Tyrosine or derivatives
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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Fatty acyl
Substituted pyrrole
Monocyclic benzene moiety
Benzenoid
Fatty amide
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
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

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	-0.27	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.27	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	7.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.1 m³·mol⁻¹	ChemAxon
Polarizability	38.12 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]+	185.823	31661259
DarkChem	[M-H]-	184.465	31661259
DeepCCS	[M+H]+	183.733	30932474
DeepCCS	[M-H]-	181.375	30932474
DeepCCS	[M-2H]-	215.639	30932474
DeepCCS	[M+Na]+	190.866	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	187.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Tyrosine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	4779.3	Standard polar	33892256
Tryptophyl-Tyrosine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2770.1	Standard non polar	33892256
Tryptophyl-Tyrosine	NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3881.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Tyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C(=O)O)C=C1	3606.2	Semi standard non polar	33892256
Tryptophyl-Tyrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3593.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3663.8	Semi standard non polar	33892256
Tryptophyl-Tyrosine,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C2=CC=CC=C21	3631.6	Semi standard non polar	33892256
Tryptophyl-Tyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)O	3649.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3504.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3555.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)O	3578.9	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3588.5	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)C=C1	3567.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)C=C1	3599.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3541.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3523.5	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3516.8	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #8	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3777.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3633.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3520.2	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3274.6	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3478.7	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3370.7	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3459.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3284.2	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3693.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3493.2	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3663.5	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3524.5	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3526.8	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3411.9	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3527.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3252.1	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3507.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3180.8	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3678.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3422.8	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3591.9	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3322.0	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3538.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3363.3	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)C=C1	3526.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)C=C1	3278.8	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3635.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3436.7	Standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3499.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3293.3	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3618.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3392.8	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3473.6	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3344.1	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3677.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3527.2	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3517.8	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3244.5	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3529.9	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3328.7	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3487.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3228.4	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3692.9	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3483.5	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3689.7	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3430.0	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3534.2	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3345.0	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	3634.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	3496.6	Standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3623.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3425.8	Standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=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	3698.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=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	3453.8	Standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3641.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	3370.1	Standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3510.2	Semi standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3305.6	Standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3722.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3467.0	Standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	3657.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	3476.9	Standard non polar	33892256
Tryptophyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=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	3719.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=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	3433.7	Standard non polar	33892256
Tryptophyl-Tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C(=O)O)C=C1	3936.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	3938.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3933.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C2=CC=CC=C21	3903.8	Semi standard non polar	33892256
Tryptophyl-Tyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)O	3950.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12	4129.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4132.8	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)O	4131.7	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4144.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	4173.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)C=C1	4134.7	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4078.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4110.9	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4075.8	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4265.5	Semi standard non polar	33892256
Tryptophyl-Tyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	4094.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4264.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3879.4	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4250.5	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3954.3	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	4222.7	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	3807.8	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4436.4	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3956.4	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	4433.6	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	4023.3	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4272.5	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3915.0	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4334.5	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3819.6	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4243.6	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3736.9	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4504.6	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3940.2	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4275.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3842.9	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4349.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3925.9	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	4324.9	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1	3773.6	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	4395.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	3975.7	Standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4176.2	Semi standard non polar	33892256
Tryptophyl-Tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3842.2	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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	4617.7	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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	4085.5	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4313.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4019.3	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	4595.2	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	4122.8	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4344.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3926.2	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4470.9	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4061.6	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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	4397.9	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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	3886.4	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4685.5	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4139.9	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4641.1	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4047.3	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4435.6	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3992.6	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	4585.0	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	4177.5	Standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	4496.3	Semi standard non polar	33892256
Tryptophyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=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	4056.0	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-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-3911000000-da3c5a0458b7a68e3359	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-2910100000-f13abeeb1948fee51dac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Tyrosine 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-Tyrosine 10V, Positive-QTOF	splash10-0pvi-0709000000-602732a5b3d93c4fb22f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 20V, Positive-QTOF	splash10-0a4u-0901000000-715b1ff92858bfb9363d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 40V, Positive-QTOF	splash10-053u-1900000000-9c1e9d8227882ec664cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 10V, Negative-QTOF	splash10-014i-0019000000-282f0f325706143440c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 20V, Negative-QTOF	splash10-0hu0-1958000000-4c70906f3661f68a997c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 40V, Negative-QTOF	splash10-05au-4910000000-0b799528005d69d63bf9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 10V, Positive-QTOF	splash10-0gb9-0509000000-1aea9438330714d614b4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 20V, Positive-QTOF	splash10-052f-0900000000-bf3956dfcc4b411a7073	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 40V, Positive-QTOF	splash10-0006-1900000000-f297aa616293b4edd5d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 10V, Negative-QTOF	splash10-014i-0119000000-42ecde342e047e0d2f52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 20V, Negative-QTOF	splash10-014i-2914000000-6fd66974f9cf2ec734ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Tyrosine 40V, Negative-QTOF	splash10-01bc-2910000000-743534258b903cd428da	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB112099

KNApSAcK ID

Not Available

Chemspider ID

10443703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13783081

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

Neumann J, Koch N: A novel domain on HLA-DRbeta chain regulates the chaperone role of the invariant chain. J Cell Sci. 2006 Oct 15;119(Pt 20):4207-14. Epub 2006 Sep 19. [PubMed:16984974 ]

Showing metabocard for Tryptophyl-Tyrosine (HMDB0029095)

MOL for HMDB0029095 (Tryptophyl-Tyrosine)

3D MOL for HMDB0029095 (Tryptophyl-Tyrosine)

3D SDF for HMDB0029095 (Tryptophyl-Tyrosine)

3D-SDF for HMDB0029095 (Tryptophyl-Tyrosine)

PDB for HMDB0029095 (Tryptophyl-Tyrosine)

3D PDB for HMDB0029095 (Tryptophyl-Tyrosine)

SMILES for HMDB0029095 (Tryptophyl-Tyrosine)

INCHI for HMDB0029095 (Tryptophyl-Tyrosine)

Structure for HMDB0029095 (Tryptophyl-Tyrosine)

3D Structure for HMDB0029095 (Tryptophyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra