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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:50 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0028875

Secondary Accession Numbers

HMDB28875

Metabolite Identification

Common Name

Hydroxyprolyl-Tyrosine

Description

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

Structure

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

HMDB0028875
     RDKit          3D
Hydroxyprolyl-Tyrosine
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.7871   -3.0881   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -2.0415   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -2.1130   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -0.7484    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    0.3292   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.6519   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.5810   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    1.8634   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    1.2124   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    1.4497   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.2760   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.0152   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.8680    0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -0.6507    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -0.3314    2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.7833    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.2174    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.0718    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    1.1635    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -0.0946    2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -0.5144    2.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -2.9473   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.4587    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    1.2693   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.0341   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.0830    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    2.5926    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1704   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -0.2301   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7496   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -1.1293   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -1.8236    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    0.0462   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    1.2348    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.8915    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403    0.9524    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507   -0.8366    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    0.8875    2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.2287    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12  6  1  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
M  END

  Mrv1652304062013462D          

 21 22  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -5.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028875

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CNC(C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c17-9-3-1-8(2-4-9)5-12(14(20)21)16-13(19)11-6-10(18)7-15-11/h1-4,10-12,15,17-18H,5-7H2,(H,16,19)(H,20,21)

> <INCHI_KEY>
KYOLCXJAAOGMSB-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.43024424747457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-2.901153199469991

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.653543256113153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3854036578602242

> <JCHEM_PKA_STRONGEST_BASIC>
8.966994274360811

> <JCHEM_POLAR_SURFACE_AREA>
118.89000000000001

> <JCHEM_REFRACTIVITY>
73.2795

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028875
     RDKit          3D
Hydroxyprolyl-Tyrosine
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.7871   -3.0881   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -2.0415   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -2.1130   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -0.7484    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    0.3292   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.6519   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.5810   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    1.8634   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    1.2124   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    1.4497   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.2760   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.0152   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.8680    0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -0.6507    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -0.3314    2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.7833    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.2174    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.0718    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    1.1635    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -0.0946    2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -0.5144    2.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -2.9473   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.4587    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    1.2693   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.0341   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.0830    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    2.5926    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1704   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -0.2301   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7496   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -1.1293   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -1.8236    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    0.0462   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    1.2348    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.8915    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403    0.9524    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507   -0.8366    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    0.8875    2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.2287    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12  6  1  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  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       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.073  -6.304   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.104  -7.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.334  -8.782   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.960 -10.189   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.173  -8.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    1   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0028875
HETATM    1  O1  UNL     1       0.787  -3.088  -0.548  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.432  -2.041  -0.298  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.811  -2.113  -0.326  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.791  -0.748   0.022  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.157   0.329  -0.940  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.576   0.652  -1.043  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.170   1.581  -0.221  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.511   1.863  -0.359  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.252   1.212  -1.323  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.607   1.450  -1.515  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.647   0.276  -2.150  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.318  -0.015  -2.025  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.665  -0.868   0.039  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.446  -0.651   1.187  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.920  -0.331   2.297  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.910  -0.783   1.156  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.584   0.217   0.268  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.041   0.072   0.717  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.794   1.163   0.367  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.861  -0.095   2.206  1.00  0.00           C  
HETATM   21  N2  UNL     1      -3.515  -0.514   2.447  1.00  0.00           N  
HETATM   22  H1  UNL     1       3.347  -2.947  -0.240  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.080  -0.459   1.069  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.612   1.269  -0.696  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.758   0.034  -1.954  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.580   2.083   0.529  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.019   2.593   0.273  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.912   2.170  -2.162  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.247  -0.230  -2.907  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.879  -0.750  -2.691  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.111  -1.129  -0.865  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.150  -1.824   0.859  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.457   0.046  -0.801  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.271   1.235   0.605  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.406  -0.892   0.320  1.00  0.00           H  
HETATM   36  H15 UNL     1      -6.740   0.952   0.471  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.551  -0.837   2.651  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.110   0.887   2.666  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.960   0.229   2.915  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   13   23
CONECT    5    6   24   25
CONECT    6    7    7   12
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   11
CONECT   10   28
CONECT   11   12   12   29
CONECT   12   30
CONECT   13   14   31
CONECT   14   15   15   16
CONECT   16   17   21   32
CONECT   17   18   33   34
CONECT   18   19   20   35
CONECT   19   36
CONECT   20   21   37   38
CONECT   21   39
END

HMDB0028875
     RDKit          3D
Hydroxyprolyl-Tyrosine
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.7871   -3.0881   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -2.0415   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -2.1130   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -0.7484    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    0.3292   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.6519   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.5810   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    1.8634   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    1.2124   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    1.4497   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.2760   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.0152   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.8680    0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -0.6507    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -0.3314    2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.7833    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.2174    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.0718    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    1.1635    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -0.0946    2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -0.5144    2.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -2.9473   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.4587    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    1.2693   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    0.0341   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.0830    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    2.5926    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1704   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -0.2301   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7496   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -1.1293   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -1.8236    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    0.0462   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    1.2348    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.8915    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403    0.9524    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507   -0.8366    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    0.8875    2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.2287    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12  6  1  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyproline tyrosine dipeptide	HMDB
HP-Y dipeptide	HMDB
Hpro-tyr	HMDB
HPY dipeptide	HMDB
Hydroxyproline-tyrosine dipeptide	HMDB
Hydroxyprolyltyrosine	HMDB
L-Hydroxyprolyl-L-tyrosine	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-(4-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₁₄H₁₈N₂O₅

Average Molecular Weight

294.3031

Monoisotopic Molecular Weight

294.121571696

IUPAC Name

3-(4-hydroxyphenyl)-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

Traditional Name

3-(4-hydroxyphenyl)-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid

CAS Registry Number

Not Available

SMILES

OC1CNC(C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C14H18N2O5/c17-9-3-1-8(2-4-9)5-12(14(20)21)16-13(19)11-6-10(18)7-15-11/h1-4,10-12,15,17-18H,5-7H2,(H,16,19)(H,20,21)

InChI Key

KYOLCXJAAOGMSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyrrolidine
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Alcohol
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028875)

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	-2.9	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.97 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.28 m³·mol⁻¹	ChemAxon
Polarizability	29.43 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]+	169.813	31661259
DarkChem	[M-H]-	167.257	31661259
DeepCCS	[M+H]+	169.112	30932474
DeepCCS	[M-H]-	166.754	30932474
DeepCCS	[M-2H]-	199.64	30932474
DeepCCS	[M+Na]+	175.205	30932474
AllCCS	[M+H]+	169.1	32859911
AllCCS	[M+H-H2O]+	165.8	32859911
AllCCS	[M+NH4]+	172.2	32859911
AllCCS	[M+Na]+	173.1	32859911
AllCCS	[M-H]-	168.5	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	168.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Tyrosine	OC1CNC(C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	4144.5	Standard polar	33892256
Hydroxyprolyl-Tyrosine	OC1CNC(C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2592.9	Standard non polar	33892256
Hydroxyprolyl-Tyrosine	OC1CNC(C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2998.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Tyrosine,1TMS,isomer #1	C[Si](C)(C)OC1CNC(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C1	2893.6	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CC(O)CN2)C(=O)O)C=C1	2918.8	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CC(O)CN1	2828.9	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TMS,isomer #4	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2829.1	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=CC=C(O)C=C1)C(=O)O	2878.0	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CC(O[Si](C)(C)C)CN2)C(=O)O)C=C1	2906.3	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #10	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2787.7	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CC(O[Si](C)(C)C)CN1	2822.5	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #3	C[Si](C)(C)OC1CC(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)N([Si](C)(C)C)C1	2865.3	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)C1	2849.1	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CC(O)CN1	2886.5	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O)CN2)[Si](C)(C)C)C=C1	2857.8	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CC(O)CN2[Si](C)(C)C)C(=O)O)C=C1	2865.8	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2797.8	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CC(O)CN1[Si](C)(C)C	2805.4	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CC(O[Si](C)(C)C)CN1	2864.4	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2749.2	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O[Si](C)(C)C)CN2)[Si](C)(C)C)C=C1	2819.3	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CC(O[Si](C)(C)C)CN2[Si](C)(C)C)C(=O)O)C=C1	2845.6	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2727.5	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2772.1	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2795.9	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2790.7	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CC(O)CN1[Si](C)(C)C	2800.2	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O)CN2[Si](C)(C)C)[Si](C)(C)C)C=C1	2806.6	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2786.1	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2706.9	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2781.9	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2739.4	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O[Si](C)(C)C)CN2[Si](C)(C)C)[Si](C)(C)C)C=C1	2836.1	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O[Si](C)(C)C)CN2[Si](C)(C)C)[Si](C)(C)C)C=C1	2771.1	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2753.5	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2782.7	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2804.4	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2748.1	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2847.2	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2783.7	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C1	3149.3	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CC(O)CN2)C(=O)O)C=C1	3171.6	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CC(O)CN1	3126.4	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3100.5	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=CC=C(O)C=C1)C(=O)O	3133.9	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CC(O[Si](C)(C)C(C)(C)C)CN2)C(=O)O)C=C1	3451.0	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3292.3	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3356.7	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3391.2	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3351.6	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C1CC(O)CN1	3428.0	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O)CN2)[Si](C)(C)C(C)(C)C)C=C1	3409.1	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CC(O)CN2[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3406.3	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3325.3	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3342.4	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3600.4	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3463.0	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O[Si](C)(C)C(C)(C)C)CN2)[Si](C)(C)C(C)(C)C)C=C1	3575.6	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C2CC(O[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3642.4	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3452.2	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3532.8	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3521.8	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3546.6	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3581.2	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O)CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3559.5	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3709.3	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3437.0	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3787.5	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3465.8	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3798.7	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C2CC(O[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3471.6	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3665.0	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.8	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3726.6	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3501.1	Standard non polar	33892256
Hydroxyprolyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3944.8	Semi standard non polar	33892256
Hydroxyprolyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3627.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-9530000000-957bbf6cd8996eddc259	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Tyrosine GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-2900400000-3675938dfea57c2bd086	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 10V, Positive-QTOF	splash10-004i-1190000000-43006e099561f390dad4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 20V, Positive-QTOF	splash10-00li-9650000000-e5af7a5ec535fa8a80ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 40V, Positive-QTOF	splash10-014i-9200000000-7fd27b00be8e7d7c9274	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0190000000-6fed33c4a0cd13eb78d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 20V, Negative-QTOF	splash10-003u-1970000000-ccb8ac4e8a0ce4bdd2a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 40V, Negative-QTOF	splash10-01x3-8900000000-7fb59c7f8b58f30c4f3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 10V, Positive-QTOF	splash10-0002-0190000000-f5e968b51a19099b8f89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 20V, Positive-QTOF	splash10-01pa-2910000000-b54a3a07d6a5f84689b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 40V, Positive-QTOF	splash10-00xr-9510000000-2db683ac5e9744727119	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0390000000-09d61e919ab9650f5e5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 20V, Negative-QTOF	splash10-01x0-2910000000-0218e460ecfd4b0188a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tyrosine 40V, Negative-QTOF	splash10-00dl-9710000000-bd0267f6415e02e4b490	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

FDB111904

KNApSAcK ID

Not Available

Chemspider ID

35032810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61157166

PDB ID

Not Available

ChEBI ID

168770

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hydroxyprolyl-Tyrosine (HMDB0028875)

MOL for HMDB0028875 (Hydroxyprolyl-Tyrosine)

3D MOL for HMDB0028875 (Hydroxyprolyl-Tyrosine)

3D SDF for HMDB0028875 (Hydroxyprolyl-Tyrosine)

3D-SDF for HMDB0028875 (Hydroxyprolyl-Tyrosine)

PDB for HMDB0028875 (Hydroxyprolyl-Tyrosine)

3D PDB for HMDB0028875 (Hydroxyprolyl-Tyrosine)

SMILES for HMDB0028875 (Hydroxyprolyl-Tyrosine)

INCHI for HMDB0028875 (Hydroxyprolyl-Tyrosine)

Structure for HMDB0028875 (Hydroxyprolyl-Tyrosine)

3D Structure for HMDB0028875 (Hydroxyprolyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra