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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:30 UTC

Update Date

2021-09-14 15:41:43 UTC

HMDB ID

HMDB0029051

Secondary Accession Numbers

HMDB29051

Metabolite Identification

Common Name

Seryltyrosine

Description

Seryltyrosine, also known as S-Y or L-ser-L-tyr, 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. Seryltyrosine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make seryltyrosine a potential biomarker for the consumption of these foods. Seryltyrosine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Seryltyrosine.

Structure

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

HMDB0029051
     RDKit          3D
Seryltyrosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.2673   -0.6859    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.6527    0.6378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2891    1.6162   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.9166   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.7540    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.8434    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -0.3601    0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -0.2652    0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4198   -0.4142   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.3446   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.8620   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.8935   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -0.2575   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -0.2354   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -1.4591   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -1.4907   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2639    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -2.0476    2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.3769    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.9808   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -1.3703    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    0.9105    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    1.5759   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    1.2872   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    3.4768   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -1.2861    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    0.7871    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.4410   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -1.3355   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.7562   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    1.8196   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368    0.6371   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -2.3831   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.4654   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -2.2073    2.2502 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 16 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  1
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END

  Mrv1652304062014132D          

 19 19  0  0  0  0            999 V2000
 2500.0523 2500.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7672 2500.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7672 2499.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4882 2499.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2030 2499.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4882 2498.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7733 2497.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0585 2498.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2030 2497.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4820 2500.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1968 2500.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4820 2501.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1909 2499.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3371 2500.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6227 2500.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9082 2500.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9082 2499.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6226 2499.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3371 2499.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029051

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1

> <INCHI_KEY>
MALNXHYEPCSPPU-UWVGGRQHSA-N

> <FORMULA>
C12H16N2O5

> <MOLECULAR_WEIGHT>
268.269

> <EXACT_MASS>
268.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.41519747892523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-3.076122866248375

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.514060307885288

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3582072765393938

> <JCHEM_PKA_STRONGEST_BASIC>
7.839834376439378

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
65.93830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029051
     RDKit          3D
Seryltyrosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.2673   -0.6859    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.6527    0.6378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2891    1.6162   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.9166   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.7540    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.8434    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -0.3601    0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -0.2652    0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4198   -0.4142   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.3446   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.8620   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.8935   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -0.2575   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -0.2354   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -1.4591   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -1.4907   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2639    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -2.0476    2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.3769    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.9808   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -1.3703    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    0.9105    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    1.5759   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    1.2872   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    3.4768   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -1.2861    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    0.7871    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.4410   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -1.3355   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.7562   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    1.8196   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368    0.6371   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -2.3831   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.4654   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -2.2073    2.2502 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 16 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  1
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  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    4666.7644668.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4668.0994667.246   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    4668.0994665.705   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    4669.4454664.960   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    4670.7794665.728   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    4669.4454663.419   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4668.1104662.646   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4666.7764663.419   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    4670.7794662.646   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    4669.4334668.015   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4670.7674667.246   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4669.4334669.556   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4661.4234664.933   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    4665.4294667.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4664.0964668.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4662.7624667.245   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4662.7624665.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4664.0964664.935   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4665.4294665.705   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   17                                                            
CONECT   14   15   19    1                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   13                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0029051
HETATM    1  N1  UNL     1       4.267  -0.686   0.240  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.869   0.653   0.638  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.289   1.616  -0.471  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.949   2.917  -0.177  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.404   0.754   0.789  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.899   1.843   1.129  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.595  -0.360   0.554  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.147  -0.265   0.703  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.420  -0.414  -0.693  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.889  -0.345  -0.744  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.562   0.862  -0.912  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.934   0.894  -0.957  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.654  -0.257  -0.837  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.046  -0.235  -0.881  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.038  -1.459  -0.671  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.642  -1.491  -0.626  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.329  -1.264   1.650  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.474  -2.048   2.200  1.00  0.00           O  
HETATM   19  O5  UNL     1      -1.668  -1.377   1.967  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.810  -0.981  -0.646  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.166  -1.370   1.010  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.405   0.910   1.570  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.403   1.576  -0.549  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.842   1.287  -1.431  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.733   3.477  -0.946  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.011  -1.286   0.267  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.111   0.787   1.011  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.029   0.441  -1.289  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.027  -1.336  -1.202  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.963   1.756  -1.004  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.459   1.820  -1.086  1.00  0.00           H  
HETATM   32  H13 UNL     1      -6.537   0.637  -1.003  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.609  -2.383  -0.575  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.209  -2.465  -0.494  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.138  -2.207   2.250  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    5   22
CONECT    3    4   23   24
CONECT    4   25
CONECT    5    6    6    7
CONECT    7    8   26
CONECT    8    9   17   27
CONECT    9   10   28   29
CONECT   10   11   11   16
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   32
CONECT   15   16   16   33
CONECT   16   34
CONECT   17   18   18   19
CONECT   19   35
END

HMDB0029051
     RDKit          3D
Seryltyrosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.2673   -0.6859    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.6527    0.6378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2891    1.6162   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.9166   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    0.7540    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.8434    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -0.3601    0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -0.2652    0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4198   -0.4142   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.3446   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.8620   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.8935   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -0.2575   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -0.2354   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -1.4591   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -1.4907   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2639    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -2.0476    2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.3769    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.9808   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -1.3703    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    0.9105    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    1.5759   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    1.2872   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    3.4768   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -1.2861    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    0.7871    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    0.4410   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -1.3355   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.7562   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    1.8196   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368    0.6371   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087   -2.3831   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.4654   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -2.2073    2.2502 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 16 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  1
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Ser-L-tyr	ChEBI
S-Y	ChEBI
SY	ChEBI
L-Seryl-L-tyrosine	HMDB
N-L-Seryl-L-tyrosine	HMDB
N-Seryltyrosine	HMDB
S-Y dipeptide	HMDB
SY dipeptide	HMDB
Ser-tyr	HMDB
Serine tyrosine dipeptide	HMDB
Serine-tyrosine dipeptide	HMDB
Serinyl-tyrosine	HMDB
Serinyltyrosine	HMDB
Seryl-tyrosine	HMDB
Seryltyrosine	ChEBI

Chemical Formula

C₁₂H₁₆N₂O₅

Average Molecular Weight

268.269

Monoisotopic Molecular Weight

268.105921623

IUPAC Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

21435-27-8

SMILES

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

InChI Identifier

InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1

InChI Key

MALNXHYEPCSPPU-UWVGGRQHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73652 )

Ontology

Not Available

Endogenous (HMDB: HMDB0029051)

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	-3.07	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.23 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.94 m³·mol⁻¹	ChemAxon
Polarizability	26.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.185	30932474
DeepCCS	[M-H]-	157.826	30932474
DeepCCS	[M-2H]-	190.817	30932474
DeepCCS	[M+Na]+	166.278	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Seryltyrosine	N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	3927.2	Standard polar	33892256
Seryltyrosine	N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2557.7	Standard non polar	33892256
Seryltyrosine	N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2855.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Seryltyrosine,1TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2586.6	Semi standard non polar	33892256
Seryltyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CO)C(=O)O)C=C1	2613.1	Semi standard non polar	33892256
Seryltyrosine,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO	2570.0	Semi standard non polar	33892256
Seryltyrosine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2655.1	Semi standard non polar	33892256
Seryltyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2538.0	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2547.0	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2753.1	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2555.2	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2512.6	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2590.1	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2486.2	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CO	2530.8	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2598.1	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C)C=C1	2532.3	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2561.3	Semi standard non polar	33892256
Seryltyrosine,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2452.0	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2526.8	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2687.1	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2563.7	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2643.8	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2496.0	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2643.1	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2565.1	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2524.2	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2508.6	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #5	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2422.9	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2697.6	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2519.9	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2571.4	Semi standard non polar	33892256
Seryltyrosine,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2501.9	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2569.3	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2532.7	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2660.7	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2673.7	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2616.7	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2689.9	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2515.3	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2489.8	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2688.9	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2643.8	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2559.9	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2578.7	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2623.7	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.5	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2485.2	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2604.3	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2657.8	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2725.6	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2668.8	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2612.6	Standard non polar	33892256
Seryltyrosine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)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	2546.9	Semi standard non polar	33892256
Seryltyrosine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)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	2535.1	Standard non polar	33892256
Seryltyrosine,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2667.3	Semi standard non polar	33892256
Seryltyrosine,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2643.7	Standard non polar	33892256
Seryltyrosine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2577.6	Semi standard non polar	33892256
Seryltyrosine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2592.1	Standard non polar	33892256
Seryltyrosine,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2712.5	Semi standard non polar	33892256
Seryltyrosine,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2693.6	Standard non polar	33892256
Seryltyrosine,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2661.6	Semi standard non polar	33892256
Seryltyrosine,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2721.2	Standard non polar	33892256
Seryltyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2695.3	Semi standard non polar	33892256
Seryltyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2674.0	Standard non polar	33892256
Seryltyrosine,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2767.2	Semi standard non polar	33892256
Seryltyrosine,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2704.8	Standard non polar	33892256
Seryltyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2843.3	Semi standard non polar	33892256
Seryltyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CO)C(=O)O)C=C1	2863.8	Semi standard non polar	33892256
Seryltyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO	2816.7	Semi standard non polar	33892256
Seryltyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2892.9	Semi standard non polar	33892256
Seryltyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2811.7	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3073.2	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3179.6	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3047.4	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3005.7	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3038.7	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3005.1	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #5	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)CO	3068.2	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3117.2	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C)C=C1	3065.6	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3035.5	Semi standard non polar	33892256
Seryltyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2981.4	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3269.4	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3469.8	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)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	3331.8	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3353.3	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CO)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	3197.4	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)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	3358.1	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3293.2	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3288.8	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3165.9	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.9	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3387.0	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3206.4	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)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	3292.2	Semi standard non polar	33892256
Seryltyrosine,3TBDMS,isomer #9	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)CO)[Si](C)(C)C(C)(C)C	3262.9	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3479.7	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3236.8	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3654.9	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3347.4	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3537.0	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3390.1	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3477.5	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3210.5	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3685.6	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.8	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3508.9	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3267.6	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3551.1	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3354.0	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3357.7	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3304.8	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3568.4	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.7	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #8	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](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3663.2	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #8	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](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3313.8	Standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)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	3507.4	Semi standard non polar	33892256
Seryltyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)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	3259.5	Standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3866.1	Semi standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.1	Standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.5	Semi standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3401.9	Standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3867.4	Semi standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3493.1	Standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.0	Semi standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3541.1	Standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #5	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](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3849.7	Semi standard non polar	33892256
Seryltyrosine,5TBDMS,isomer #5	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](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3508.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Seryltyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Seryltyrosine 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 - Seryltyrosine 10V, Positive-QTOF	splash10-0j4i-6190000000-715fb729318f0970ebeb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 20V, Positive-QTOF	splash10-03du-9540000000-c21e00ecbda3dad27eb9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 40V, Positive-QTOF	splash10-06tf-9400000000-f4dfe8ec7aa69657514e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 10V, Negative-QTOF	splash10-014r-0290000000-473b984bbafbb1fac803	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 20V, Negative-QTOF	splash10-07wj-4970000000-79200d569a02d9345a19	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 40V, Negative-QTOF	splash10-0btc-9300000000-dc1cfa29645430a5f979	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 10V, Positive-QTOF	splash10-014i-0390000000-370987005bbeba11955e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 20V, Positive-QTOF	splash10-03du-9500000000-24ac842dd4892841baaf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 40V, Positive-QTOF	splash10-0006-9500000000-ce31474f4ae45c5096ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 10V, Negative-QTOF	splash10-0159-0970000000-f85e94d69c49f50a83ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 20V, Negative-QTOF	splash10-01x0-6900000000-ab748aed569d90dc6b47	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Seryltyrosine 40V, Negative-QTOF	splash10-00xu-9600000000-f46303b3152604d4a774	2021-09-23	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

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

FDB112057

KNApSAcK ID

Not Available

Chemspider ID

5384758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7021865

PDB ID

Not Available

ChEBI ID

73652

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 Seryltyrosine (HMDB0029051)

MOL for HMDB0029051 (Seryltyrosine)

3D MOL for HMDB0029051 (Seryltyrosine)

3D SDF for HMDB0029051 (Seryltyrosine)

3D-SDF for HMDB0029051 (Seryltyrosine)

PDB for HMDB0029051 (Seryltyrosine)

3D PDB for HMDB0029051 (Seryltyrosine)

SMILES for HMDB0029051 (Seryltyrosine)

INCHI for HMDB0029051 (Seryltyrosine)

Structure for HMDB0029051 (Seryltyrosine)

3D Structure for HMDB0029051 (Seryltyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra