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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:43 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0029107

Secondary Accession Numbers

HMDB29107

Metabolite Identification

Common Name

Tyrosyl-Histidine

Description

Tyrosyl-Histidine is a dipeptide composed of tyrosine and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0029107
     RDKit          3D
Tyrosyl-Histidine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.0659   -1.4710    2.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -1.9861    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.7932    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.4262    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.2881   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    1.5723   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    2.1687   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    3.4701   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    1.4440    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.1630    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -1.5384    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.0152    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -1.6596   -0.7079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -1.3005   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.1134   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    1.0749   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.8277   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.5969    0.9736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.3280    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    1.4240    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -1.7989   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.4898    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.5186   -0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.4249    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.5182    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -3.1281    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -2.3502    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -2.2994   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.1748   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.1531   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    3.8781   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886    1.8973    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -0.4035    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -2.0900   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -1.9087   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    0.4523   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    0.1503   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    1.8617   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.7693    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    1.0372    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -1.3749   -0.2366 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 10  4  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
M  END


  Mrv1652304062014222D          

 23 24  0  0  0  0            999 V2000
    2.6664   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139   -0.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.3645    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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  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
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029107

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O4/c16-12(5-9-1-3-11(20)4-2-9)14(21)19-13(15(22)23)6-10-7-17-8-18-10/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)

> <INCHI_KEY>
ZQOOYCZQENFIMC-UHFFFAOYSA-N

> <FORMULA>
C15H18N4O4

> <MOLECULAR_WEIGHT>
318.3278

> <EXACT_MASS>
318.132805084

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.802448052766785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.615825533280035

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.519113630500025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.330853719035122

> <JCHEM_PKA_STRONGEST_BASIC>
8.042625590296607

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
81.9563

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029107
     RDKit          3D
Tyrosyl-Histidine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.0659   -1.4710    2.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -1.9861    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.7932    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.4262    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.2881   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    1.5723   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    2.1687   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    3.4701   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    1.4440    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.1630    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -1.5384    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.0152    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -1.6596   -0.7079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -1.3005   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.1134   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    1.0749   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.8277   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.5969    0.9736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.3280    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    1.4240    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -1.7989   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.4898    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.5186   -0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.4249    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.5182    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -3.1281    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -2.3502    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -2.2994   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.1748   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.1531   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    3.8781   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886    1.8973    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -0.4035    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -2.0900   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -1.9087   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    0.4523   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    0.1503   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    1.8617   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.7693    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    1.0372    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -1.3749   -0.2366 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 10  4  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  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       4.977  -1.746   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.207  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.897  -1.746   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.897  -4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.357  -4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.413  -5.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.953  -5.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.723  -4.414   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.263  -4.414   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.953  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.413  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.517  -1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.287  -0.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.827  -0.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.733   0.833   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.197   0.357   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.197  -1.183   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.733  -1.659   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.287  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.827  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.517  -4.414   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    1   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0029107
HETATM    1  N1  UNL     1      -1.066  -1.471   2.501  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.912  -1.986   1.156  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.078  -1.793   0.268  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.519  -0.426   0.010  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.051   0.288  -1.076  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.497   1.572  -1.286  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.402   2.169  -0.437  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.854   3.470  -0.649  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.866   1.444   0.651  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.431   0.163   0.872  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.398  -1.538   0.636  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.212  -1.015   1.451  1.00  0.00           O  
HETATM   13  N2  UNL     1       0.799  -1.660  -0.708  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.015  -1.300  -1.321  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.268   0.113  -1.664  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.283   1.075  -0.564  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.255   1.828  -0.058  1.00  0.00           C  
HETATM   18  N3  UNL     1       1.688   2.597   0.974  1.00  0.00           N  
HETATM   19  C14 UNL     1       2.982   2.328   1.114  1.00  0.00           C  
HETATM   20  N4  UNL     1       3.358   1.424   0.209  1.00  0.00           N  
HETATM   21  C15 UNL     1       3.217  -1.799  -0.564  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.033  -2.490   0.456  1.00  0.00           O  
HETATM   23  O4  UNL     1       4.504  -1.519  -0.958  1.00  0.00           O  
HETATM   24  H1  UNL     1      -0.187  -1.425   3.023  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.533  -0.518   2.490  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.872  -3.128   1.327  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.990  -2.350   0.637  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.860  -2.299  -0.717  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.328  -0.175  -1.763  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.144   2.153  -2.131  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.507   3.878  -0.022  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.589   1.897   1.342  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.806  -0.404   1.737  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.054  -2.090  -1.348  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.102  -1.909  -2.290  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.614   0.452  -2.516  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.307   0.150  -2.117  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.230   1.862  -0.379  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.644   2.769   1.848  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.329   1.037   0.102  1.00  0.00           H  
HETATM   41  H18 UNL     1       5.198  -1.375  -0.237  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3   11   26
CONECT    3    4   27   28
CONECT    4    5    5   10
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   31
CONECT    9   10   10   32
CONECT   10   33
CONECT   11   12   12   13
CONECT   13   14   34
CONECT   14   15   21   35
CONECT   15   16   36   37
CONECT   16   17   17   20
CONECT   17   18   38
CONECT   18   19   19
CONECT   19   20   39
CONECT   20   40
CONECT   21   22   22   23
CONECT   23   41
END

HMDB0029107
     RDKit          3D
Tyrosyl-Histidine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.0659   -1.4710    2.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -1.9861    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.7932    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.4262    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.2881   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    1.5723   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    2.1687   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    3.4701   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    1.4440    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.1630    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -1.5384    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.0152    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -1.6596   -0.7079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -1.3005   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.1134   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    1.0749   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    1.8277   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.5969    0.9736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.3280    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    1.4240    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -1.7989   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.4898    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.5186   -0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.4249    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.5182    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -3.1281    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -2.3502    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -2.2994   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.1748   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.1531   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    3.8781   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886    1.8973    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -0.4035    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -2.0900   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -1.9087   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    0.4523   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    0.1503   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    1.8617   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.7693    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    1.0372    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -1.3749   -0.2366 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 10  4  1  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tyrosyl-L-histidine	HMDB
Tyr-his	HMDB
Tyrosine histidine dipeptide	HMDB
Tyrosine-histidine dipeptide	HMDB
Tyrosylhistidine	HMDB
Y-H dipeptide	HMDB
YH dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(1H-imidazol-5-yl)propanoate	HMDB

Chemical Formula

C₁₅H₁₈N₄O₄

Average Molecular Weight

318.3278

Monoisotopic Molecular Weight

318.132805084

IUPAC Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C15H18N4O4/c16-12(5-9-1-3-11(20)4-2-9)14(21)19-13(15(22)23)6-10-7-17-8-18-10/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)

InChI Key

ZQOOYCZQENFIMC-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Medium-chain fatty acid
Hydroxy fatty acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Amino fatty acid
Aralkylamine
Fatty amide
Monocyclic benzene moiety
Benzenoid
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

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)

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	-2.57	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.11 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.33 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	81.96 m³·mol⁻¹	ChemAxon
Polarizability	31.8 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	174.349	31661259
DarkChem	[M-H]-	172.754	31661259
DeepCCS	[M+H]+	171.02	30932474
DeepCCS	[M-H]-	168.662	30932474
DeepCCS	[M-2H]-	201.548	30932474
DeepCCS	[M+Na]+	177.113	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.0	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	173.8	32859911
AllCCS	[M+Na-2H]-	173.8	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Histidine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1)C(O)=O	4047.1	Standard polar	33892256
Tyrosyl-Histidine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1)C(O)=O	2399.4	Standard non polar	33892256
Tyrosyl-Histidine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1)C(O)=O	3488.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Histidine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC2=CN=C[NH]2)C(=O)O)C=C1	3197.6	Semi standard non polar	33892256
Tyrosyl-Histidine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=CC=C(O)C=C1	3160.4	Semi standard non polar	33892256
Tyrosyl-Histidine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3204.9	Semi standard non polar	33892256
Tyrosyl-Histidine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC1=CN=C[NH]1)C(=O)O	3115.8	Semi standard non polar	33892256
Tyrosyl-Histidine,1TMS,isomer #5	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	3240.1	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	3146.8	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3232.6	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3155.8	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3179.7	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C)C=C1	3090.1	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)O)C=C1	3252.8	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	3138.3	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	3166.7	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3024.0	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #8	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3275.0	Semi standard non polar	33892256
Tyrosyl-Histidine,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3081.4	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	3133.8	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2837.1	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3157.4	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2917.2	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3071.5	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2941.7	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN=C[NH]1)C(=O)O	3173.4	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN=C[NH]1)C(=O)O	3097.8	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #13	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3344.0	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #13	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3115.7	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3163.4	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3049.7	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	3196.6	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2817.7	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3077.4	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2834.1	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3258.9	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3033.3	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	3114.3	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2951.2	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3243.4	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2959.6	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3168.5	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	2949.0	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3187.2	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2984.9	Standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3020.9	Semi standard non polar	33892256
Tyrosyl-Histidine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2928.5	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3191.1	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2950.6	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3109.9	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3003.5	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3308.3	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	3170.7	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3088.8	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2900.2	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3180.2	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2899.6	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3138.6	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2907.7	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3205.3	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3058.4	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3362.3	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3079.5	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3218.2	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3011.4	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3269.5	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3060.8	Standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3144.6	Semi standard non polar	33892256
Tyrosyl-Histidine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3044.0	Standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3310.2	Semi standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3025.5	Standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3218.1	Semi standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3011.4	Standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3168.3	Semi standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2985.3	Standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3356.8	Semi standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3131.2	Standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3287.0	Semi standard non polar	33892256
Tyrosyl-Histidine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3136.2	Standard non polar	33892256
Tyrosyl-Histidine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3351.0	Semi standard non polar	33892256
Tyrosyl-Histidine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3109.7	Standard non polar	33892256
Tyrosyl-Histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC2=CN=C[NH]2)C(=O)O)C=C1	3477.4	Semi standard non polar	33892256
Tyrosyl-Histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=CC=C(O)C=C1	3437.3	Semi standard non polar	33892256
Tyrosyl-Histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3426.5	Semi standard non polar	33892256
Tyrosyl-Histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC1=CN=C[NH]1)C(=O)O	3375.1	Semi standard non polar	33892256
Tyrosyl-Histidine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	3486.8	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3676.0	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3716.1	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3679.3	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O	3716.8	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3638.2	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3816.7	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3614.3	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	3692.9	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3552.9	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3682.2	Semi standard non polar	33892256
Tyrosyl-Histidine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3584.5	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3875.0	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	3388.1	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3856.1	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3495.3	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3814.6	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3493.3	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)C(=O)O	3862.2	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)C(=O)O	3585.0	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4050.1	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3616.9	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3889.5	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3579.6	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3971.5	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3399.5	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3826.0	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3370.9	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3987.9	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3520.4	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3848.0	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3465.7	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	4000.0	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3514.7	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3959.8	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3469.8	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3887.5	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.1	Standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3712.5	Semi standard non polar	33892256
Tyrosyl-Histidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3467.1	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4176.3	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3579.3	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3972.0	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3700.6	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	4192.6	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3806.7	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3998.6	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.1	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4118.2	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3599.3	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4102.2	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3584.2	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)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)C=C1	4149.3	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)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)C=C1	3661.8	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4323.0	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3720.8	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4152.2	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3678.0	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4183.7	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3722.1	Standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4024.7	Semi standard non polar	33892256
Tyrosyl-Histidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3684.3	Standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4456.7	Semi standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3814.7	Standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4322.5	Semi standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3768.0	Standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4258.2	Semi standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3800.2	Standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)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)C=C1	4485.9	Semi standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)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)C=C1	3894.7	Standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4332.7	Semi standard non polar	33892256
Tyrosyl-Histidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3938.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q0-5910000000-b254c42bf24e16941f26	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Histidine GC-MS (2 TMS) - 70eV, Positive	splash10-000j-2905000000-7aac9d9de99ae7f3d89e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Histidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 10V, Positive-QTOF	splash10-0gbi-0729000000-ee68a16346a8f4766c6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 20V, Positive-QTOF	splash10-029i-0910000000-a1f5d97679b9d1a9a05c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 40V, Positive-QTOF	splash10-0a4i-3900000000-e66920aa63eb7b8eb505	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 10V, Negative-QTOF	splash10-014i-0149000000-520f86eee5095340a448	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 20V, Negative-QTOF	splash10-0wt9-2962000000-dfdbe7176a62063277f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 40V, Negative-QTOF	splash10-11c9-6900000000-5f93a5e4722fe180f090	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 10V, Negative-QTOF	splash10-014i-0709000000-6ceb90ac267e1c978d1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 20V, Negative-QTOF	splash10-0rl0-3911000000-7f843e005f61e25b838c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 40V, Negative-QTOF	splash10-014i-9820000000-8d7ae73874a9e86fe8af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 10V, Positive-QTOF	splash10-014r-0409000000-aa0de16108e647b0ff3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 20V, Positive-QTOF	splash10-000i-0900000000-1eb94dc0f76cf4699a23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Histidine 40V, Positive-QTOF	splash10-060d-5900000000-0cc1729748d365b45ddc	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

FDB112111

KNApSAcK ID

Not Available

Chemspider ID

16568403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14717809

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

Kardys I, de Maat MP, Klaver CC, Despriet DD, Uitterlinden AG, Hofman A, de Jong PT, Witteman JC: Usefulness of combining complement factor H and C-reactive protein genetic profiles for predicting myocardial infarction (from the Rotterdam Study). Am J Cardiol. 2007 Aug 15;100(4):646-8. Epub 2007 Jun 26. [PubMed:17697822 ]

Showing metabocard for Tyrosyl-Histidine (HMDB0029107)

MOL for HMDB0029107 (Tyrosyl-Histidine)

3D MOL for HMDB0029107 (Tyrosyl-Histidine)

3D SDF for HMDB0029107 (Tyrosyl-Histidine)

3D-SDF for HMDB0029107 (Tyrosyl-Histidine)

PDB for HMDB0029107 (Tyrosyl-Histidine)

3D PDB for HMDB0029107 (Tyrosyl-Histidine)

SMILES for HMDB0029107 (Tyrosyl-Histidine)

INCHI for HMDB0029107 (Tyrosyl-Histidine)

Structure for HMDB0029107 (Tyrosyl-Histidine)

3D Structure for HMDB0029107 (Tyrosyl-Histidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra