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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:46 UTC

Update Date

2021-09-14 15:45:27 UTC

HMDB ID

HMDB0029118

Secondary Accession Numbers

HMDB29118

Metabolite Identification

Common Name

Tyrosyl-Valine

Description

Tyrosyl-Valine is a dipeptide composed of tyrosine and valine. 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

HMDB0029118
     RDKit          3D
Tyrosyl-Valine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -3.3987    0.7617    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.3215    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    1.5098   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.7056   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.2434   -0.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -1.0196   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -2.4099   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -0.4707   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.9750   -0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.8010    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -0.2557    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -1.0152   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.5309   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    0.7299   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    1.2353   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    1.5101    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    1.0036    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.0789   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.9832   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -1.5527   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    0.3887    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    0.4161    2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.8790    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -0.1405    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.1183   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    1.9789   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    2.2152    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.6196    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -2.8364    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.8051   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    1.4166   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    1.2830    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -1.9245    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.5025    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -2.0060   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -1.1636   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    1.7467   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299    2.4972    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.6276    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -2.5491   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END


  Mrv1652304032018482D          

 20 20  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  4  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029118

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)

> <INCHI_KEY>
OYOQKMOWUDVWCR-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O4

> <MOLECULAR_WEIGHT>
280.3196

> <EXACT_MASS>
280.142307138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.61447899165797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-0.5510047497574341

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.2464046248379494

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.297704935603724

> <JCHEM_PKA_STRONGEST_BASIC>
9.83721159520162

> <JCHEM_POLAR_SURFACE_AREA>
116.14

> <JCHEM_REFRACTIVITY>
73.9119

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029118
     RDKit          3D
Tyrosyl-Valine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -3.3987    0.7617    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.3215    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    1.5098   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.7056   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.2434   -0.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -1.0196   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -2.4099   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -0.4707   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.9750   -0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.8010    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -0.2557    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -1.0152   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.5309   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    0.7299   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    1.2353   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    1.5101    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    1.0036    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.0789   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.9832   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -1.5527   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    0.3887    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    0.4161    2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.8790    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -0.1405    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.1183   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    1.9789   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    2.2152    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.6196    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -2.8364    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.8051   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    1.4166   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    1.2830    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -1.9245    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.5025    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -2.0060   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -1.1636   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    1.7467   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299    2.4972    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.6276    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -2.5491   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    2   12                                                  
CONECT    9    3    4    7                                                  
CONECT   10    5    6   17                                                  
CONECT   11    7   13   15                                                  
CONECT   12    8   14   16                                                  
CONECT   13   11   16   18                                                  
CONECT   14   12   19   20                                                  
CONECT   15   11                                                            
CONECT   16   12   13                                                       
CONECT   17   10                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   14                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0029118
HETATM    1  C1  UNL     1      -3.399   0.762   1.927  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.900   0.322   0.584  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.113   1.510  -0.357  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.030  -0.706  -0.079  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.694  -0.243  -0.307  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.672  -1.020  -0.427  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.780  -2.410  -0.343  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.685  -0.471  -0.662  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.590   0.975  -0.717  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.606  -0.801   0.498  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.970  -0.256   0.274  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.941  -1.015  -0.378  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.213  -0.531  -0.598  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.563   0.730  -0.175  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.848   1.235  -0.390  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.621   1.510   0.475  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.358   1.004   0.682  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.684  -1.079  -1.367  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.100  -0.983  -2.473  1.00  0.00           O  
HETATM   20  O4  UNL     1      -4.986  -1.553  -1.366  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.405   0.389   2.190  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.091   0.416   2.744  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.449   1.879   1.955  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.915  -0.141   0.709  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.674   1.118  -1.246  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.158   1.979  -0.623  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.789   2.215   0.176  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.037  -1.620   0.550  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.442  -2.836   0.510  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.123  -0.805  -1.612  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.464   1.417  -1.067  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.411   1.283   0.286  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.681  -1.925   0.516  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.169  -0.503   1.461  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.670  -2.006  -0.711  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.930  -1.164  -1.109  1.00  0.00           H  
HETATM   37  H17 UNL     1       7.074   1.747  -1.225  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.930   2.497   0.794  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.652   1.628   1.187  1.00  0.00           H  
HETATM   40  H20 UNL     1      -5.182  -2.549  -1.364  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   18   28
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   29
CONECT    8    9   10   30
CONECT    9   31   32
CONECT   10   11   33   34
CONECT   11   12   12   17
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   15   37
CONECT   16   17   17   38
CONECT   17   39
CONECT   18   19   19   20
CONECT   20   40
END

HMDB0029118
     RDKit          3D
Tyrosyl-Valine
 40 40  0  0  0  0  0  0  0  0999 V2000
   -3.3987    0.7617    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.3215    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    1.5098   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.7056   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.2434   -0.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -1.0196   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -2.4099   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -0.4707   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.9750   -0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.8010    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -0.2557    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -1.0152   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.5309   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    0.7299   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    1.2353   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    1.5101    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    1.0036    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.0789   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.9832   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -1.5527   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    0.3887    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    0.4161    2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.8790    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -0.1405    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.1183   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    1.9789   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    2.2152    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.6196    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -2.8364    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.8051   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    1.4166   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    1.2830    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -1.9245    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.5025    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -2.0060   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -1.1636   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    1.7467   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299    2.4972    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.6276    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -2.5491   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tyrosyl-L-valine	HMDB
Tyr-val	HMDB
Tyrosine valine dipeptide	HMDB
Tyrosine-valine dipeptide	HMDB
Tyrosylvaline	HMDB
Y-V dipeptide	HMDB
YV dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoate	HMDB

Chemical Formula

C₁₄H₂₀N₂O₄

Average Molecular Weight

280.3196

Monoisotopic Molecular Weight

280.142307138

IUPAC Name

2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid

Traditional Name

2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)

InChI Key

OYOQKMOWUDVWCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-1.14	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.06 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.55	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.91 m³·mol⁻¹	ChemAxon
Polarizability	29.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.992	31661259
DarkChem	[M-H]-	165.101	31661259
DeepCCS	[M+H]+	166.619	30932474
DeepCCS	[M-H]-	164.261	30932474
DeepCCS	[M-2H]-	197.147	30932474
DeepCCS	[M+Na]+	172.712	30932474
AllCCS	[M+H]+	165.8	32859911
AllCCS	[M+H-H2O]+	162.6	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	166.8	32859911
AllCCS	[M+Na-2H]-	167.2	32859911
AllCCS	[M+HCOO]-	167.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.69 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8916 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.05 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	247.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	760.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	70.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	309.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	292.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	491.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	655.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	302.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	796.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	389.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	138.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Valine	CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O	3746.8	Standard polar	33892256
Tyrosyl-Valine	CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O	2316.8	Standard non polar	33892256
Tyrosyl-Valine	CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O	2555.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Valine,1TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O	2486.2	Semi standard non polar	33892256
Tyrosyl-Valine,1TMS,isomer #2	CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2565.4	Semi standard non polar	33892256
Tyrosyl-Valine,1TMS,isomer #3	CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2539.5	Semi standard non polar	33892256
Tyrosyl-Valine,1TMS,isomer #4	CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O	2602.4	Semi standard non polar	33892256
Tyrosyl-Valine,2TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2476.3	Semi standard non polar	33892256
Tyrosyl-Valine,2TMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2367.4	Semi standard non polar	33892256
Tyrosyl-Valine,2TMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O	2422.3	Semi standard non polar	33892256
Tyrosyl-Valine,2TMS,isomer #4	CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2494.6	Semi standard non polar	33892256
Tyrosyl-Valine,2TMS,isomer #5	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2563.7	Semi standard non polar	33892256
Tyrosyl-Valine,2TMS,isomer #6	CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2513.4	Semi standard non polar	33892256
Tyrosyl-Valine,2TMS,isomer #7	CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2698.8	Semi standard non polar	33892256
Tyrosyl-Valine,3TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2437.9	Semi standard non polar	33892256
Tyrosyl-Valine,3TMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2458.2	Semi standard non polar	33892256
Tyrosyl-Valine,3TMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2381.3	Semi standard non polar	33892256
Tyrosyl-Valine,3TMS,isomer #4	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2596.3	Semi standard non polar	33892256
Tyrosyl-Valine,3TMS,isomer #5	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2510.9	Semi standard non polar	33892256
Tyrosyl-Valine,3TMS,isomer #6	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2710.6	Semi standard non polar	33892256
Tyrosyl-Valine,3TMS,isomer #7	CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2621.1	Semi standard non polar	33892256
Tyrosyl-Valine,4TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2454.6	Semi standard non polar	33892256
Tyrosyl-Valine,4TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2358.7	Standard non polar	33892256
Tyrosyl-Valine,4TMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2648.0	Semi standard non polar	33892256
Tyrosyl-Valine,4TMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2459.8	Standard non polar	33892256
Tyrosyl-Valine,4TMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2562.3	Semi standard non polar	33892256
Tyrosyl-Valine,4TMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2496.0	Standard non polar	33892256
Tyrosyl-Valine,4TMS,isomer #4	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2669.3	Semi standard non polar	33892256
Tyrosyl-Valine,4TMS,isomer #4	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2477.3	Standard non polar	33892256
Tyrosyl-Valine,5TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2635.8	Semi standard non polar	33892256
Tyrosyl-Valine,5TMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2494.0	Standard non polar	33892256
Tyrosyl-Valine,1TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O	2742.0	Semi standard non polar	33892256
Tyrosyl-Valine,1TBDMS,isomer #2	CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2796.1	Semi standard non polar	33892256
Tyrosyl-Valine,1TBDMS,isomer #3	CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2765.5	Semi standard non polar	33892256
Tyrosyl-Valine,1TBDMS,isomer #4	CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	2806.7	Semi standard non polar	33892256
Tyrosyl-Valine,2TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2983.3	Semi standard non polar	33892256
Tyrosyl-Valine,2TBDMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2854.5	Semi standard non polar	33892256
Tyrosyl-Valine,2TBDMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	2892.2	Semi standard non polar	33892256
Tyrosyl-Valine,2TBDMS,isomer #4	CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2962.0	Semi standard non polar	33892256
Tyrosyl-Valine,2TBDMS,isomer #5	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3017.4	Semi standard non polar	33892256
Tyrosyl-Valine,2TBDMS,isomer #6	CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2932.6	Semi standard non polar	33892256
Tyrosyl-Valine,2TBDMS,isomer #7	CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3074.0	Semi standard non polar	33892256
Tyrosyl-Valine,3TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3133.1	Semi standard non polar	33892256
Tyrosyl-Valine,3TBDMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3153.2	Semi standard non polar	33892256
Tyrosyl-Valine,3TBDMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3005.4	Semi standard non polar	33892256
Tyrosyl-Valine,3TBDMS,isomer #4	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3271.2	Semi standard non polar	33892256
Tyrosyl-Valine,3TBDMS,isomer #5	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3174.8	Semi standard non polar	33892256
Tyrosyl-Valine,3TBDMS,isomer #6	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3330.8	Semi standard non polar	33892256
Tyrosyl-Valine,3TBDMS,isomer #7	CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3245.7	Semi standard non polar	33892256
Tyrosyl-Valine,4TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3293.0	Semi standard non polar	33892256
Tyrosyl-Valine,4TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3014.5	Standard non polar	33892256
Tyrosyl-Valine,4TBDMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3562.7	Semi standard non polar	33892256
Tyrosyl-Valine,4TBDMS,isomer #2	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3091.5	Standard non polar	33892256
Tyrosyl-Valine,4TBDMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3420.4	Semi standard non polar	33892256
Tyrosyl-Valine,4TBDMS,isomer #3	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3142.3	Standard non polar	33892256
Tyrosyl-Valine,4TBDMS,isomer #4	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3521.7	Semi standard non polar	33892256
Tyrosyl-Valine,4TBDMS,isomer #4	CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3176.3	Standard non polar	33892256
Tyrosyl-Valine,5TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3773.3	Semi standard non polar	33892256
Tyrosyl-Valine,5TBDMS,isomer #1	CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3295.4	Standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098232

KNApSAcK ID

Not Available

Chemspider ID

14526376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14767562

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tyrosyl-Valine (HMDB0029118)

MOL for HMDB0029118 (Tyrosyl-Valine)

3D MOL for HMDB0029118 (Tyrosyl-Valine)

3D SDF for HMDB0029118 (Tyrosyl-Valine)

3D-SDF for HMDB0029118 (Tyrosyl-Valine)

PDB for HMDB0029118 (Tyrosyl-Valine)

3D PDB for HMDB0029118 (Tyrosyl-Valine)

SMILES for HMDB0029118 (Tyrosyl-Valine)

INCHI for HMDB0029118 (Tyrosyl-Valine)

Structure for HMDB0029118 (Tyrosyl-Valine)

3D Structure for HMDB0029118 (Tyrosyl-Valine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized