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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:54 UTC

Update Date

2022-09-22 18:34:56 UTC

HMDB ID

HMDB0028897

Secondary Accession Numbers

HMDB28897

Metabolite Identification

Common Name

Histidyltyrosine

Description

Histidyltyrosine is a dipeptide composed of histidine 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

HMDB0028897
     RDKit          3D
Histidyltyrosine
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.4412   -1.0264    1.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.4192    0.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6398    0.0618   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    1.0472   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.7498   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    2.5391   -1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    2.3648    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.4685    0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.3931    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.5555    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.0580    0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -2.0387    0.0793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3902   -1.6524    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -0.4269    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.7891    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    1.9706    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    1.9604   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    3.1355   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.7565   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -0.4321   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -2.3872   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -1.8534   -2.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -3.3231   -1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.7548    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -1.5090    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.4694    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.5738   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.7688   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    1.6686   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    3.1925   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    2.8384    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -0.0786   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -2.9780    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -1.6146    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -2.5439    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.8512    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    2.8983    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    4.0214   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602    0.7574   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -1.3340   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -3.9663   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
  8  4  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
M  END

  Mrv1652304062013502D          

 23 24  0  0  0  0            999 V2000
 9998.880610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9999.7892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.309310000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0248 9999.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.742510000.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.4560 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.171610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.309310001.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9998.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.494910000.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8275 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0824 9999.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9074 9999.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1623 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.743510001.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.458510001.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.029610001.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8860 9999.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.600610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.600610001.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.886110001.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.171610001.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.315110001.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  7 18  2  0  0  0  0
 22  7  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028897

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O4/c16-12(6-10-7-17-8-18-10)14(21)19-13(15(22)23)5-9-1-3-11(20)4-2-9/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1

> <INCHI_KEY>
HTOOKGDPMXSJSY-STQMWFEESA-N

> <FORMULA>
C15H18N4O4

> <MOLECULAR_WEIGHT>
318.333

> <EXACT_MASS>
318.132805076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.758081643391627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.4029564188278347

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.51371218779986

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.299098524541429

> <JCHEM_PKA_STRONGEST_BASIC>
7.829410514110785

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
81.3906

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028897
     RDKit          3D
Histidyltyrosine
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.4412   -1.0264    1.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.4192    0.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6398    0.0618   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    1.0472   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.7498   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    2.5391   -1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    2.3648    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.4685    0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.3931    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.5555    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.0580    0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -2.0387    0.0793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3902   -1.6524    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -0.4269    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.7891    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    1.9706    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    1.9604   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    3.1355   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.7565   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -0.4321   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -2.3872   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -1.8534   -2.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -3.3231   -1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.7548    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -1.5090    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.4694    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.5738   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.7688   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    1.6686   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    3.1925   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    2.8384    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -0.0786   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -2.9780    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -1.6146    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -2.5439    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.8512    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    2.8983    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    4.0214   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602    0.7574   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -1.3340   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -3.9663   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
  8  4  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 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  C   UNK     0    8664.5778667.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.9118666.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.2448667.042   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.5808666.273   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8669.9198667.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.2518666.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.5878667.042   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8667.2448668.582   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    8665.9118664.732   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8661.9908667.196   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8660.7458666.291   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8661.2208664.826   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8662.7608664.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.2368666.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.9218668.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8671.2568669.351   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8668.5898669.354   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8673.9218666.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8675.2548667.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8675.2548668.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8673.9218669.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8672.5878668.582   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8676.5888669.352   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6   18   22                                                  
CONECT    8    3                                                            
CONECT    9    2                                                            
CONECT   10   11   14                                                       
CONECT   11   12   10                                                       
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   10    1                                                  
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19    7                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21    7                                                       
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0028897
HETATM    1  N1  UNL     1       3.441  -1.026   1.219  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.257  -0.419   0.646  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.640   0.062  -0.740  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.744   1.047  -0.567  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.411   1.750  -1.573  1.00  0.00           C  
HETATM    6  N2  UNL     1       5.340   2.539  -1.011  1.00  0.00           N  
HETATM    7  C5  UNL     1       5.289   2.365   0.311  1.00  0.00           C  
HETATM    8  N3  UNL     1       4.330   1.469   0.577  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.143  -1.393   0.609  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.366  -2.556   1.057  1.00  0.00           O  
HETATM   11  N4  UNL     1      -0.148  -1.058   0.090  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.185  -2.039   0.079  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.390  -1.652   0.894  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.042  -0.427   0.460  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.666   0.789   0.976  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.268   1.971   0.581  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.275   1.960  -0.353  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.908   3.135  -0.776  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.668   0.756  -0.882  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.050  -0.432  -0.474  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.577  -2.387  -1.332  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.030  -1.853  -2.331  1.00  0.00           O  
HETATM   23  O4  UNL     1      -2.571  -3.323  -1.581  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.212  -1.755   1.908  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.939  -1.509   0.428  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.023   0.469   1.264  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.781   0.574  -1.219  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.040  -0.769  -1.348  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.211   1.669  -2.615  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.011   3.192  -1.472  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.892   2.838   1.067  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.256  -0.079  -0.262  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.788  -2.978   0.511  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.051  -1.615   1.960  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.084  -2.544   0.861  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.867   0.851   1.724  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.960   2.898   0.994  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.618   4.021  -0.386  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.460   0.757  -1.615  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.418  -1.334  -0.939  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.790  -3.966  -0.833  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    9   26
CONECT    3    4   27   28
CONECT    4    5    5    8
CONECT    5    6   29
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    9   10   10   11
CONECT   11   12   32
CONECT   12   13   21   33
CONECT   13   14   34   35
CONECT   14   15   15   20
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18   19
CONECT   18   38
CONECT   19   20   20   39
CONECT   20   40
CONECT   21   22   22   23
CONECT   23   41
END

HMDB0028897
     RDKit          3D
Histidyltyrosine
 41 42  0  0  0  0  0  0  0  0999 V2000
    3.4412   -1.0264    1.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.4192    0.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6398    0.0618   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    1.0472   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.7498   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    2.5391   -1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    2.3648    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.4685    0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.3931    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.5555    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.0580    0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -2.0387    0.0793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3902   -1.6524    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -0.4269    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.7891    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    1.9706    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    1.9604   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    3.1355   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.7565   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -0.4321   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -2.3872   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -1.8534   -2.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -3.3231   -1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.7548    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -1.5090    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.4694    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.5738   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.7688   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    1.6686   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    3.1925   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915    2.8384    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -0.0786   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -2.9780    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -1.6146    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -2.5439    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.8512    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    2.8983    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    4.0214   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602    0.7574   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -1.3340   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -3.9663   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
  8  4  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  1
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 18 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
Histidinyl-tyrosine	ChEBI
HY	ChEBI
L-His-L-tyr	ChEBI
H-Y dipeptide	HMDB
HY dipeptide	HMDB
His-tyr	HMDB
Histidine tyrosine dipeptide	HMDB
Histidine-tyrosine dipeptide	HMDB
Histidinyltyrosine	HMDB
Histidyl-tyrosine	HMDB
L-Histidinyl-L-tyrosine	HMDB
L-Histidyl-L-tyrosine	HMDB
N-Histidinyltyrosine	HMDB
N-Histidyltyrosine	HMDB
N-L-Histidinyl-L-tyrosine	HMDB
N-L-Histidyl-L-tyrosine	HMDB
Histidyltyrosine	ChEBI

Chemical Formula

C₁₅H₁₈N₄O₄

Average Molecular Weight

318.333

Monoisotopic Molecular Weight

318.132805076

IUPAC Name

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

Traditional Name

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

CAS Registry Number

35979-00-1

SMILES

N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H18N4O4/c16-12(6-10-7-17-8-18-10)14(21)19-13(15(22)23)5-9-1-3-11(20)4-2-9/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1

InChI Key

HTOOKGDPMXSJSY-STQMWFEESA-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
Histidine 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
Imidazolyl carboxylic acid derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Heteroaromatic compound
Azole
Imidazole
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:74059 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028897)

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	-2.62	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.14 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.33 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	81.39 m³·mol⁻¹	ChemAxon
Polarizability	31.76 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
DeepCCS	[M+H]+	172.496	30932474
DeepCCS	[M-H]-	170.138	30932474
DeepCCS	[M-2H]-	203.973	30932474
DeepCCS	[M+Na]+	179.201	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidyltyrosine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	4072.5	Standard polar	33892256
Histidyltyrosine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2348.7	Standard non polar	33892256
Histidyltyrosine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	3429.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidyltyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CC2=C[NH]C=N2)C(=O)O)C=C1	3124.9	Semi standard non polar	33892256
Histidyltyrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3077.1	Semi standard non polar	33892256
Histidyltyrosine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3158.2	Semi standard non polar	33892256
Histidyltyrosine,1TMS,isomer #4	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)O)=C1	3248.0	Semi standard non polar	33892256
Histidyltyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3001.3	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3055.6	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3012.8	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3105.4	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3122.1	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC2=C[NH]C=N2)[Si](C)(C)C)C=C1	3018.8	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CC2=CN([Si](C)(C)C)C=N2)C(=O)O)C=C1	3237.9	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3070.7	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2944.5	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	3144.8	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3205.5	Semi standard non polar	33892256
Histidyltyrosine,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3233.4	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3095.2	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2929.2	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2969.2	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2968.5	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	3032.5	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2893.0	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3302.0	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3125.5	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3111.4	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3107.2	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3126.0	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3013.3	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2989.2	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2839.0	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	3178.7	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2794.9	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=C[NH]C=N2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3170.3	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=C[NH]C=N2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3073.0	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3227.6	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2953.2	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3028.8	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2991.6	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC2=CN([Si](C)(C)C)C=N2)[Si](C)(C)C)C=C1	3125.2	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC2=CN([Si](C)(C)C)C=N2)[Si](C)(C)C)C=C1	2897.4	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	3098.9	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	3044.6	Standard non polar	33892256
Histidyltyrosine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3145.3	Semi standard non polar	33892256
Histidyltyrosine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2926.5	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	3130.2	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	3009.0	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3081.3	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2958.6	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3224.9	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3134.5	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3191.5	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2876.0	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3032.6	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	2936.3	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	3088.8	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2844.5	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=C[NH]C=N2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3132.3	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=C[NH]C=N2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3079.7	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=CN([Si](C)(C)C)C=N2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3316.0	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=CN([Si](C)(C)C)C=N2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3060.3	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3157.6	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2963.7	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3108.7	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3062.6	Standard non polar	33892256
Histidyltyrosine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3228.5	Semi standard non polar	33892256
Histidyltyrosine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3051.5	Standard non polar	33892256
Histidyltyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3188.9	Semi standard non polar	33892256
Histidyltyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3023.4	Standard non polar	33892256
Histidyltyrosine,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3285.9	Semi standard non polar	33892256
Histidyltyrosine,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3004.6	Standard non polar	33892256
Histidyltyrosine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)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	3151.6	Semi standard non polar	33892256
Histidyltyrosine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)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	2928.6	Standard non polar	33892256
Histidyltyrosine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=CN([Si](C)(C)C)C=N2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3280.4	Semi standard non polar	33892256
Histidyltyrosine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=CN([Si](C)(C)C)C=N2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3087.3	Standard non polar	33892256
Histidyltyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3237.6	Semi standard non polar	33892256
Histidyltyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3092.8	Standard non polar	33892256
Histidyltyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3316.9	Semi standard non polar	33892256
Histidyltyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3059.0	Standard non polar	33892256
Histidyltyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CC2=C[NH]C=N2)C(=O)O)C=C1	3391.6	Semi standard non polar	33892256
Histidyltyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3322.2	Semi standard non polar	33892256
Histidyltyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3344.3	Semi standard non polar	33892256
Histidyltyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)O)=C1	3484.5	Semi standard non polar	33892256
Histidyltyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3273.9	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3586.2	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3472.5	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3630.2	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3616.2	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC2=C[NH]C=N2)[Si](C)(C)C(C)(C)C)C=C1	3556.0	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)O)C=C1	3764.9	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3515.3	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3462.0	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3650.5	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3641.4	Semi standard non polar	33892256
Histidyltyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3687.2	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3770.5	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3445.9	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3642.2	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3468.6	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3762.9	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3405.0	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4018.2	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3593.2	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3793.2	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3583.8	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3812.1	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3505.9	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3739.4	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3353.4	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3917.0	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3322.3	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=C[NH]C=N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3928.9	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=C[NH]C=N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3550.1	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3943.4	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3461.2	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3753.9	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3478.2	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC2=CN([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)C=C1	3886.2	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC2=CN([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C)C=C1	3385.8	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3822.2	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.5	Standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3815.9	Semi standard non polar	33892256
Histidyltyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3457.5	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4113.7	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3610.6	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3924.8	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3620.8	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	4134.1	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3749.2	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4079.2	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3540.1	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3916.5	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)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	3561.1	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	4048.7	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3486.0	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=C[NH]C=N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4081.8	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=C[NH]C=N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3665.3	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4279.8	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3671.1	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4080.3	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3595.7	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3984.9	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.2	Standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4146.1	Semi standard non polar	33892256
Histidyltyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3684.5	Standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4267.2	Semi standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3756.4	Standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4421.4	Semi standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3755.8	Standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	4216.9	Semi standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)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	3706.9	Standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4407.2	Semi standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CC2=CN([Si](C)(C)C(C)(C)C)C=N2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3824.6	Standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4295.1	Semi standard non polar	33892256
Histidyltyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3868.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidyltyrosine 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 - Histidyltyrosine 10V, Positive-QTOF	splash10-014i-0309000000-2cd55a48c3ba9a236390	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltyrosine 20V, Positive-QTOF	splash10-03di-5900000000-7261156b2e41cab665cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltyrosine 40V, Positive-QTOF	splash10-03ec-9400000000-04d2143167722c8d59b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltyrosine 10V, Negative-QTOF	splash10-014i-0619000000-c75817e84850254a8171	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltyrosine 20V, Negative-QTOF	splash10-008i-4921000000-7d17427c7361457177bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltyrosine 40V, Negative-QTOF	splash10-00r6-9700000000-631ae50f6bed7b5e8d85	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

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

FDB111926

KNApSAcK ID

Not Available

Chemspider ID

449881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

515713

PDB ID

Not Available

ChEBI ID

74059

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

Wang DX, Wang N, Lu GC, Xu QC, Wang NG, Guan MZ: [Synthesis of tyrosine-related peptide and their effect on progesterone production]. Yao Xue Xue Bao. 1994;29(6):438-42. [PubMed:7992624 ]
Scholten JD, Zimmerman KK, Oxender MG, Leonard D, Sebolt-Leopold J, Gowan R, Hupe DJ: Synergy between anions and farnesyldiphosphate competitive inhibitors of farnesyl:protein transferase. J Biol Chem. 1997 Jul 18;272(29):18077-81. [PubMed:9218438 ]

Showing metabocard for Histidyltyrosine (HMDB0028897)

MOL for HMDB0028897 (Histidyltyrosine)

3D MOL for HMDB0028897 (Histidyltyrosine)

3D SDF for HMDB0028897 (Histidyltyrosine)

3D-SDF for HMDB0028897 (Histidyltyrosine)

PDB for HMDB0028897 (Histidyltyrosine)

3D PDB for HMDB0028897 (Histidyltyrosine)

SMILES for HMDB0028897 (Histidyltyrosine)

INCHI for HMDB0028897 (Histidyltyrosine)

Structure for HMDB0028897 (Histidyltyrosine)

3D Structure for HMDB0028897 (Histidyltyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra