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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:45 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0029114

Secondary Accession Numbers

HMDB29114

Metabolite Identification

Common Name

Tyrosyl-Serine

Description

Tyrosyl-Serine is a dipeptide composed of tyrosine and serine. 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

HMDB0029114
     RDKit          3D
Tyrosyl-Serine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.1147   -0.3317   -2.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.1428   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.4452    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.1760    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    0.9705    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    1.3048    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    0.4888    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    0.8583    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -0.6548    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -0.9676    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -0.2578   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.9071   -2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.0632   -0.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.3365   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    0.8425   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    1.5502    0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -1.2045    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -1.5216    1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.6925    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.4062   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.1830   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    1.2439   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.0306    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.5449    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.6588    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    2.1914    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895    1.4479    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.2782    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -1.8565   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.5982    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.8939   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.4390   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    1.4734   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    2.2659    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -2.6634    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END


  Mrv1652304062014232D          

 19 19  0  0  0  0            999 V2000
    1.2375   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 O   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
   -0.4125   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029114

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
ZSXJENBJGRHKIG-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O5

> <MOLECULAR_WEIGHT>
268.2658

> <EXACT_MASS>
268.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.709749788303363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-3.0749654536495443

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518301720471927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3826918723872694

> <JCHEM_PKA_STRONGEST_BASIC>
8.02057323656276

> <JCHEM_POLAR_SURFACE_AREA>
132.88000000000002

> <JCHEM_REFRACTIVITY>
65.9383

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029114
     RDKit          3D
Tyrosyl-Serine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.1147   -0.3317   -2.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.1428   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.4452    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.1760    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    0.9705    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    1.3048    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    0.4888    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    0.8583    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -0.6548    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -0.9676    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -0.2578   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.9071   -2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.0632   -0.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.3365   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    0.8425   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    1.5502    0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -1.2045    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -1.5216    1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.6925    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.4062   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.1830   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    1.2439   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.0306    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.5449    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.6588    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    2.1914    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895    1.4479    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.2782    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -1.8565   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.5982    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.8939   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.4390   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    1.4734   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    2.2659    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -2.6634    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 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  N   UNK     0       2.310  -4.414   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.746   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.770  -4.414   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.310  -1.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.620  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.390  -1.746   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.930  -1.746   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.620  -0.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.080  -0.413   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850  -4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620  -5.747   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.160  -5.747   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.620  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.850  -1.746   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.160  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    1   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0029114
HETATM    1  N1  UNL     1      -1.115  -0.332  -2.165  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.376   0.143  -1.043  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.826  -0.445   0.269  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.214  -0.176   0.607  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.503   0.971   1.335  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.774   1.305   1.698  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.843   0.489   1.341  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.127   0.858   1.726  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.585  -0.655   0.618  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.286  -0.968   0.265  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.048  -0.258  -1.225  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.401  -0.907  -2.250  1.00  0.00           O  
HETATM   13  N2  UNL     1       2.054   0.063  -0.277  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.424  -0.337  -0.477  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.365   0.843  -0.547  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.290   1.550   0.642  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.883  -1.204   0.635  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.143  -1.522   1.598  1.00  0.00           O  
HETATM   19  O5  UNL     1       5.184  -1.693   0.619  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.381   0.406  -2.850  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.722  -1.183  -2.612  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.376   1.244  -0.932  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.172  -0.031   1.064  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.644  -1.545   0.270  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.706   1.659   1.650  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.999   2.191   2.261  1.00  0.00           H  
HETATM   27  H8  UNL     1      -6.689   1.448   1.112  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.434  -1.278   0.349  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.098  -1.857  -0.296  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.760   0.598   0.567  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.534  -0.894  -1.429  1.00  0.00           H  
HETATM   32  H13 UNL     1       5.394   0.439  -0.630  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.093   1.473  -1.402  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.967   2.266   0.698  1.00  0.00           H  
HETATM   35  H16 UNL     1       5.330  -2.663   0.348  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   11   22
CONECT    3    4   23   24
CONECT    4    5    5   10
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8    9
CONECT    8   27
CONECT    9   10   10   28
CONECT   10   29
CONECT   11   12   12   13
CONECT   13   14   30
CONECT   14   15   17   31
CONECT   15   16   32   33
CONECT   16   34
CONECT   17   18   18   19
CONECT   19   35
END

HMDB0029114
     RDKit          3D
Tyrosyl-Serine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.1147   -0.3317   -2.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.1428   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.4452    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.1760    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    0.9705    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    1.3048    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    0.4888    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    0.8583    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -0.6548    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -0.9676    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -0.2578   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -0.9071   -2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.0632   -0.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.3365   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    0.8425   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    1.5502    0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -1.2045    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -1.5216    1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.6925    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.4062   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.1830   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    1.2439   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.0306    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.5449    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.6588    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    2.1914    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895    1.4479    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.2782    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -1.8565   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.5982    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.8939   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.4390   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    1.4734   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    2.2659    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -2.6634    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 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-Tyrosyl-L-serine	HMDB
Tyr-ser	HMDB
Tyrosine serine dipeptide	HMDB
Tyrosine-serine dipeptide	HMDB
Tyrosylserine	HMDB
Y-S dipeptide	HMDB
YS dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-hydroxypropanoate	HMDB

Chemical Formula

C₁₂H₁₆N₂O₅

Average Molecular Weight

268.2658

Monoisotopic Molecular Weight

268.105921632

IUPAC Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid

Traditional Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

ZSXJENBJGRHKIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.08	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.78 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	8.02	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	26.71 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]+	161.846	31661259
DarkChem	[M-H]-	163.142	31661259
DeepCCS	[M+H]+	161.075	30932474
DeepCCS	[M-H]-	158.717	30932474
DeepCCS	[M-2H]-	191.603	30932474
DeepCCS	[M+Na]+	167.169	30932474
AllCCS	[M+H]+	160.6	32859911
AllCCS	[M+H-H2O]+	157.2	32859911
AllCCS	[M+NH4]+	163.7	32859911
AllCCS	[M+Na]+	164.6	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	161.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Serine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(O)=O	3800.9	Standard polar	33892256
Tyrosyl-Serine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(O)=O	2353.0	Standard non polar	33892256
Tyrosyl-Serine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(O)=O	2875.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Serine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CO)C(=O)O)C=C1	2631.8	Semi standard non polar	33892256
Tyrosyl-Serine,1TMS,isomer #2	C[Si](C)(C)OCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	2608.5	Semi standard non polar	33892256
Tyrosyl-Serine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC1=CC=C(O)C=C1	2586.5	Semi standard non polar	33892256
Tyrosyl-Serine,1TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)O	2649.9	Semi standard non polar	33892256
Tyrosyl-Serine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CO)C(=O)O	2604.4	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2583.3	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)O)[Si](C)(C)C	2813.3	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2614.3	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2576.4	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CO)C(=O)O	2638.6	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)C=C1	2574.4	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #5	C[Si](C)(C)OCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2524.8	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2591.6	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #7	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2599.0	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2581.6	Semi standard non polar	33892256
Tyrosyl-Serine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2521.0	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #1	C[Si](C)(C)OCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2538.6	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #10	C[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2708.3	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2588.5	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2714.2	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2534.5	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C(=O)O	2720.5	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CO[Si](C)(C)C)C(=O)O	2591.3	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2605.0	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CO)C(=O)O[Si](C)(C)C	2588.1	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2563.1	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2783.5	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C	2617.5	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2527.2	Semi standard non polar	33892256
Tyrosyl-Serine,3TMS,isomer #9	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2481.5	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2570.3	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2523.1	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #10	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2711.4	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #10	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2728.1	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2660.2	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2696.1	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2578.2	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #2	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2500.8	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2739.7	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #3	C[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2632.6	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2615.8	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2584.8	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2729.6	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2586.9	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2582.5	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2546.2	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2744.5	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2670.9	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #8	C[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2637.1	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #8	C[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2659.6	Standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2512.5	Semi standard non polar	33892256
Tyrosyl-Serine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2599.2	Standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #1	C[Si](C)(C)OCC(NC(=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	2691.9	Semi standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #1	C[Si](C)(C)OCC(NC(=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	2637.6	Standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2593.4	Semi standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2594.3	Standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2774.8	Semi standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2700.5	Standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2732.1	Semi standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2677.8	Standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #5	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2685.3	Semi standard non polar	33892256
Tyrosyl-Serine,5TMS,isomer #5	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2728.6	Standard non polar	33892256
Tyrosyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2770.0	Semi standard non polar	33892256
Tyrosyl-Serine,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2713.9	Standard non polar	33892256
Tyrosyl-Serine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CO)C(=O)O)C=C1	2885.3	Semi standard non polar	33892256
Tyrosyl-Serine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	2872.0	Semi standard non polar	33892256
Tyrosyl-Serine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC1=CC=C(O)C=C1	2864.9	Semi standard non polar	33892256
Tyrosyl-Serine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)O	2903.5	Semi standard non polar	33892256
Tyrosyl-Serine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CO)C(=O)O	2866.4	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3105.7	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3208.3	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3128.4	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3121.8	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CO)C(=O)O	3171.8	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3144.6	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3015.1	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	3067.5	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3070.4	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	3077.8	Semi standard non polar	33892256
Tyrosyl-Serine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3045.3	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=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	3299.5	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(NC(=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	3393.7	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3267.7	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3397.1	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3252.8	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C(=O)O	3417.9	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O	3345.0	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3350.6	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CO)C(=O)O[Si](C)(C)C(C)(C)C	3355.2	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3325.0	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3515.6	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C	3408.1	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3209.9	Semi standard non polar	33892256
Tyrosyl-Serine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3204.5	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3510.2	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3255.1	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3606.5	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3391.6	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3583.1	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3394.0	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3529.9	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3232.9	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3707.4	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3320.6	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3565.3	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3291.7	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3711.5	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CO)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.0	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3560.7	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3291.6	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3725.5	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3343.4	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(NC(=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	3566.6	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(NC(=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	3354.9	Standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3403.1	Semi standard non polar	33892256
Tyrosyl-Serine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.1	Standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3884.5	Semi standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3470.9	Standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3724.9	Semi standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3441.5	Standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3917.1	Semi standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3516.9	Standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3903.3	Semi standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CO)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.9	Standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3768.4	Semi standard non polar	33892256
Tyrosyl-Serine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3573.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q0-5930000000-313208aaacb3047006b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Serine GC-MS (3 TMS) - 70eV, Positive	splash10-001i-7290200000-ea43878f02694e6505c2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Serine GC-MS (TBDMS_3_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Serine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Serine GC-MS ("Tyrosyl-Serine,3TBDMS,#11" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 10V, Positive-QTOF	splash10-0uy0-0490000000-d1851ff7536a235c8e70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 20V, Positive-QTOF	splash10-029i-5930000000-995cf41cfcb7492543d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 40V, Positive-QTOF	splash10-0a4i-3900000000-aafe2f1c18cad2f8c3a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 10V, Negative-QTOF	splash10-014i-0190000000-05e81996b91d46d682b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 20V, Negative-QTOF	splash10-059j-2390000000-97e1051161b90d1b9fb4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 40V, Negative-QTOF	splash10-0r09-9800000000-117faba35948c018bf7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 10V, Negative-QTOF	splash10-014j-3290000000-aafc40a09d4392566e8e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 20V, Negative-QTOF	splash10-00di-9310000000-584d86b3af569691aa56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 40V, Negative-QTOF	splash10-0603-9300000000-af060644fe14adcbb632	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 10V, Positive-QTOF	splash10-00kr-0920000000-883167acd5ec550ef6eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 20V, Positive-QTOF	splash10-05n0-1900000000-5b81309be78c66d554e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Serine 40V, Positive-QTOF	splash10-0avm-6900000000-5da963a76b189f266355	2021-09-25	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

FDB112117

KNApSAcK ID

Not Available

Chemspider ID

16568406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218253

PDB ID

Not Available

ChEBI ID

173909

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-Serine (HMDB0029114)

MOL for HMDB0029114 (Tyrosyl-Serine)

3D MOL for HMDB0029114 (Tyrosyl-Serine)

3D SDF for HMDB0029114 (Tyrosyl-Serine)

3D-SDF for HMDB0029114 (Tyrosyl-Serine)

PDB for HMDB0029114 (Tyrosyl-Serine)

3D PDB for HMDB0029114 (Tyrosyl-Serine)

SMILES for HMDB0029114 (Tyrosyl-Serine)

INCHI for HMDB0029114 (Tyrosyl-Serine)

Structure for HMDB0029114 (Tyrosyl-Serine)

3D Structure for HMDB0029114 (Tyrosyl-Serine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra