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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:35 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029073

Secondary Accession Numbers

HMDB29073

Metabolite Identification

Common Name

Threonyltyrosine

Description

Threonyltyrosine is a dipeptide composed of threonine and tyrosine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029073
     RDKit          3D
Threonyltyrosine
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.4426   -0.6202    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.4701    1.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1084    1.5452    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.9376   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8433    2.0077    0.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.1672   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.1749   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.0887   -0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -1.1661   -1.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1442   -1.7780   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.8471    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.1100    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.7298    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    0.8879    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    1.7607    1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.1548    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.6990   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7268   -2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    0.4309   -3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.6316   -3.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.6396   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.6059    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.4469    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    0.1442    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    2.1615    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.3286   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.4022   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.6707    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.7795   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -1.9574   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -2.5984   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.2472    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -0.2452    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3202    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    2.7180    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    0.2409   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.2531   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.6872   -4.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
M  END


  Mrv1652304062014162D          

 20 20  0  0  0  0            999 V2000
10009.133410009.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.848810009.7161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10010.561510009.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.274310009.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.987010009.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.274310010.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.421610009.7161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.707910009.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.996210009.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.707910008.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.421610010.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.133410008.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.561510008.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.276110008.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.276110007.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.990610006.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.705110007.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.705110008.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.990610008.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.419610006.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
  8 10  1  6  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029073

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1

> <INCHI_KEY>
WCRFXRIWBFRZBR-GGVZMXCHSA-N

> <FORMULA>
C13H18N2O5

> <MOLECULAR_WEIGHT>
282.296

> <EXACT_MASS>
282.121571688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.413794299912816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-2.6588150332794624

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.51578556193501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4300474377247188

> <JCHEM_PKA_STRONGEST_BASIC>
7.910931948590139

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
70.35710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029073
     RDKit          3D
Threonyltyrosine
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.4426   -0.6202    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.4701    1.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1084    1.5452    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.9376   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8433    2.0077    0.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.1672   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.1749   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.0887   -0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -1.1661   -1.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1442   -1.7780   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.8471    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.1100    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.7298    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    0.8879    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    1.7607    1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.1548    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.6990   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7268   -2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    0.4309   -3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.6316   -3.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.6396   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.6059    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.4469    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    0.1442    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    2.1615    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.3286   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.4022   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.6707    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.7795   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -1.9574   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -2.5984   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.2472    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -0.2452    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3202    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    2.7180    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    0.2409   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.2531   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.6872   -4.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8683.7168684.036   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8685.0518684.803   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8686.3818684.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8687.7128684.803   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8689.0428684.036   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8687.7128686.339   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8682.3878684.803   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8681.0558684.036   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8679.7268684.803   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8681.0558682.500   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8682.3878686.339   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8683.7168682.500   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8686.3818682.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8687.7158681.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8687.7158680.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8689.0498679.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8690.3838680.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8690.3838681.730   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8689.0498682.500   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8691.7178679.420   0.000  0.00  0.00           O+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   16   14                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0029073
HETATM    1  C1  UNL     1       4.443  -0.620   0.979  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.432   0.470   1.237  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.108   1.545   1.814  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.770   0.938  -0.043  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.843   2.008   0.354  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.989  -0.167  -0.648  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.617  -1.175  -1.051  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.582  -0.089  -0.769  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.210  -1.166  -1.363  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.144  -1.778  -0.354  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.108  -0.847   0.222  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.868  -0.110   1.367  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.848   0.730   1.811  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.071   0.888   1.181  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.049   1.761   1.670  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.314   0.155   0.039  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.333  -0.699  -0.422  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.889  -0.727  -2.592  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.799   0.431  -3.068  1.00  0.00           O  
HETATM   20  O5  UNL     1      -1.681  -1.632  -3.279  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.769  -0.640  -0.086  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.000  -1.606   1.232  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.363  -0.447   1.586  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.670   0.144   1.958  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.486   2.161   1.126  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.560   1.329  -0.709  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.349   2.402  -0.462  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.196   1.671   1.086  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.115   0.780  -0.413  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.512  -1.957  -1.653  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.701  -2.598  -0.850  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.541  -2.247   0.445  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.910  -0.245   1.845  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.689   1.320   2.705  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.081   2.718   1.371  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.267   0.241  -0.500  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.581  -1.253  -1.328  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.722  -1.687  -4.291  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25
CONECT    4    5    6   26
CONECT    5   27   28
CONECT    6    7    7    8
CONECT    8    9   29
CONECT    9   10   18   30
CONECT   10   11   31   32
CONECT   11   12   12   17
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   16
CONECT   15   35
CONECT   16   17   17   36
CONECT   17   37
CONECT   18   19   19   20
CONECT   20   38
END

HMDB0029073
     RDKit          3D
Threonyltyrosine
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.4426   -0.6202    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.4701    1.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1084    1.5452    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.9376   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8433    2.0077    0.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.1672   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.1749   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.0887   -0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -1.1661   -1.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1442   -1.7780   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.8471    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.1100    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.7298    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    0.8879    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    1.7607    1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.1548    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.6990   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7268   -2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    0.4309   -3.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.6316   -3.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.6396   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.6059    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.4469    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    0.1442    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    2.1615    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.3286   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.4022   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.6707    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.7795   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -1.9574   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -2.5984   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.2472    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -0.2452    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3202    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    2.7180    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    0.2409   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.2531   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.6872   -4.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-THR-L-Tyr	ChEBI
T-Y	ChEBI
TY	ChEBI
L-Threoninyl-L-tyrosine	HMDB
L-Threonyl-L-tyrosine	HMDB
N-L-Threoninyl-L-tyrosine	HMDB
N-L-Threonyl-L-tyrosine	HMDB
N-Threoninyltyrosine	HMDB
N-Threonyltyrosine	HMDB
T-Y dipeptide	HMDB
TY dipeptide	HMDB
THR-Tyr	HMDB
Threonine tyrosine dipeptide	HMDB
Threonine-tyrosine dipeptide	HMDB
Threoninyl-tyrosine	HMDB
Threoninyltyrosine	HMDB
Threonyl-tyrosine	HMDB
Threonyltyrosine	HMDB

Chemical Formula

C₁₃H₁₈N₂O₅

Average Molecular Weight

282.296

Monoisotopic Molecular Weight

282.121571688

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

145295-02-9

SMILES

C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1

InChI Key

WCRFXRIWBFRZBR-GGVZMXCHSA-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
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
N-acyl-amine
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73667 )

Ontology

Not Available

Endogenous (HMDB: HMDB0029073)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.66	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.13 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.36 m³·mol⁻¹	ChemAxon
Polarizability	27.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.184	30932474
DeepCCS	[M-H]-	165.826	30932474
DeepCCS	[M-2H]-	199.671	30932474
DeepCCS	[M+Na]+	174.899	30932474

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.	1.81 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8087 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	323.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	612.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	77.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	270.0 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	269.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	838.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	607.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	146.2 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	759.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	164.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	484.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	498.6 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	266.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonyltyrosine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	4141.7	Standard polar	33892256
Threonyltyrosine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2508.2	Standard non polar	33892256
Threonyltyrosine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2843.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonyltyrosine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2576.1	Semi standard non polar	33892256
Threonyltyrosine,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2570.5	Semi standard non polar	33892256
Threonyltyrosine,1TMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2504.8	Semi standard non polar	33892256
Threonyltyrosine,1TMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2587.9	Semi standard non polar	33892256
Threonyltyrosine,1TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2522.6	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2547.0	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2689.6	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2541.2	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2494.3	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2568.6	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2524.5	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2507.9	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2562.1	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2529.5	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2511.2	Semi standard non polar	33892256
Threonyltyrosine,2TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2459.0	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2552.7	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2661.7	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2553.8	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2612.3	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2492.8	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2624.9	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2581.7	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2545.9	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2519.6	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2452.7	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2677.4	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2535.0	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2561.2	Semi standard non polar	33892256
Threonyltyrosine,3TMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2504.9	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2617.0	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2523.8	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2669.5	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2692.7	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2617.6	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2717.0	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2543.4	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2559.9	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2698.1	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2624.2	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2589.4	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2575.4	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2646.5	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2665.1	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2514.8	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2601.1	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2689.6	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2737.5	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2658.3	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2618.8	Standard non polar	33892256
Threonyltyrosine,4TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2551.5	Semi standard non polar	33892256
Threonyltyrosine,4TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2552.4	Standard non polar	33892256
Threonyltyrosine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2719.1	Semi standard non polar	33892256
Threonyltyrosine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2637.0	Standard non polar	33892256
Threonyltyrosine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2622.8	Semi standard non polar	33892256
Threonyltyrosine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2591.5	Standard non polar	33892256
Threonyltyrosine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2741.5	Semi standard non polar	33892256
Threonyltyrosine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2702.0	Standard non polar	33892256
Threonyltyrosine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2694.4	Semi standard non polar	33892256
Threonyltyrosine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2735.1	Standard non polar	33892256
Threonyltyrosine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2707.3	Semi standard non polar	33892256
Threonyltyrosine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2696.6	Standard non polar	33892256
Threonyltyrosine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2805.1	Semi standard non polar	33892256
Threonyltyrosine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2726.0	Standard non polar	33892256
Threonyltyrosine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2814.7	Semi standard non polar	33892256
Threonyltyrosine,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2826.6	Semi standard non polar	33892256
Threonyltyrosine,1TBDMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2760.8	Semi standard non polar	33892256
Threonyltyrosine,1TBDMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2805.0	Semi standard non polar	33892256
Threonyltyrosine,1TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2786.0	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3071.0	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.9	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2993.2	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2975.6	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2994.0	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3002.9	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3031.1	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3060.1	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3041.4	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2967.2	Semi standard non polar	33892256
Threonyltyrosine,2TBDMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2953.7	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3289.3	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.5	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3296.1	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3306.5	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3166.1	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.7	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3298.4	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3303.7	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3162.9	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.0	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.3	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3202.1	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3263.0	Semi standard non polar	33892256
Threonyltyrosine,3TBDMS,isomer #9	C[C@@H](O)[C@H](N)C(=O)N([C@@H](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	3241.3	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3472.1	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3230.0	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3624.8	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3366.4	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.5	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.6	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](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	3491.9	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](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	3279.9	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.4	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3293.5	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3520.9	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3272.5	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.1	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3345.8	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3366.9	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3320.9	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.3	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.2	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3642.5	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.1	Standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3479.2	Semi standard non polar	33892256
Threonyltyrosine,4TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3282.3	Standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3870.6	Semi standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3449.6	Standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3681.0	Semi standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3433.1	Standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3872.8	Semi standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3518.4	Standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3753.2	Semi standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3571.5	Standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3826.7	Semi standard non polar	33892256
Threonyltyrosine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonyltyrosine 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 - Threonyltyrosine 10V, Positive-QTOF	splash10-001r-2960000000-495696d0567544682691	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltyrosine 20V, Positive-QTOF	splash10-000i-3900000000-ba2cf52a58feacb22b25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltyrosine 40V, Positive-QTOF	splash10-0a4l-8900000000-ea8874100e1fff0b1a6b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltyrosine 10V, Negative-QTOF	splash10-001i-1940000000-02e338f4a7a01dd2b03b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltyrosine 20V, Negative-QTOF	splash10-01x0-4900000000-19f8360c55e8bf67724f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonyltyrosine 40V, Negative-QTOF	splash10-006x-9500000000-e4fa24ff0a6931c5edfc	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112079

KNApSAcK ID

Not Available

Chemspider ID

9953200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11778518

PDB ID

Not Available

ChEBI ID

73667

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Threonyltyrosine (HMDB0029073)

MOL for HMDB0029073 (Threonyltyrosine)

3D MOL for HMDB0029073 (Threonyltyrosine)

3D SDF for HMDB0029073 (Threonyltyrosine)

3D-SDF for HMDB0029073 (Threonyltyrosine)

PDB for HMDB0029073 (Threonyltyrosine)

3D PDB for HMDB0029073 (Threonyltyrosine)

SMILES for HMDB0029073 (Threonyltyrosine)

INCHI for HMDB0029073 (Threonyltyrosine)

Structure for HMDB0029073 (Threonyltyrosine)

3D Structure for HMDB0029073 (Threonyltyrosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra