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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:30:45 UTC

Update Date

2022-11-23 22:25:18 UTC

HMDB ID

HMDB0258243

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Seryl-L-tyrosine

Description

2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid 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. Based on a literature review very few articles have been published on 2-[(2-amino-1,3-dihydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-seryl-l-tyrosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Seryl-L-tyrosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258243
     RDKit          3D
Ser-Tyr
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.5190    0.3711   -1.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.5196   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -0.7551    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -1.3282    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.1790   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.3443   -1.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.5008    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    0.1247    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.6955   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.2355   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.6873   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.1168   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.5938    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    0.9872    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -0.3223    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -0.7557    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.1559    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.2987    2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.7077    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729   -0.1249   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    1.0139   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.4945   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.3911    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.2396    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -0.6378    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.4703    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.1562   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.7452   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -1.7521   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.0781   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.8359   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    0.4718   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.7318    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -1.4776    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.4159    3.0854 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  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  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


  Mrv0541 02051311412D          

 19 19  0  0  0  0            999 V2000
    3.3809   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258243

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CO)C(=O)NC(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)

> <INCHI_KEY>
MALNXHYEPCSPPU-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O5

> <MOLECULAR_WEIGHT>
268.2658

> <EXACT_MASS>
268.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.55185606240888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(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>
132.88000000000002

> <JCHEM_REFRACTIVITY>
65.93830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258243
     RDKit          3D
Ser-Tyr
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.5190    0.3711   -1.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.5196   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -0.7551    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -1.3282    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.1790   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.3443   -1.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.5008    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    0.1247    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.6955   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.2355   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.6873   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.1168   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.5938    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    0.9872    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -0.3223    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -0.7557    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.1559    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.2987    2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.7077    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729   -0.1249   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    1.0139   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.4945   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.3911    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.2396    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -0.6378    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.4703    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.1562   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.7452   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -1.7521   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.0781   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.8359   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    0.4718   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.7318    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -1.4776    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.4159    3.0854 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  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  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                                 05-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-13         0                                  
HETATM    1  N   UNK     0       6.311  -5.596   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.311  -8.264   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.231  -5.596   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.231  -8.264   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.691  -8.264   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.161  -4.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931  -2.929   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.471  -2.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.241  -4.263   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.781  -4.263   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.471  -5.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.931  -5.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.621  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.161  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.851  -8.264   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0258243
HETATM    1  N1  UNL     1      -4.519   0.371  -1.743  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.665  -0.520  -0.989  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.320  -0.755   0.373  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.572  -1.328   0.176  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.393   0.179  -0.724  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.238   1.344  -1.148  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.388  -0.501   0.007  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.104   0.125   0.310  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.938  -0.695  -0.391  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.318  -0.235  -0.215  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.864   0.687  -1.097  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.163   1.117  -0.931  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.870   0.594   0.129  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.198   0.987   0.357  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.331  -0.322   1.007  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.040  -0.756   0.850  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.021   0.156   1.776  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.856  -0.299   2.558  1.00  0.00           O  
HETATM   19  O5  UNL     1       1.150   0.708   2.364  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.273  -0.125  -2.248  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.966   1.014  -2.354  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.515  -1.495  -1.500  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.647  -1.391   0.971  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.435   0.240   0.830  1.00  0.00           H  
HETATM   25  H6  UNL     1      -6.263  -0.638   0.026  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.532  -1.470   0.354  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.120   1.156  -0.134  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.648  -0.745  -1.461  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.806  -1.752  -0.013  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.294   1.078  -1.912  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.630   1.836  -1.595  1.00  0.00           H  
HETATM   32  H13 UNL     1       6.953   0.472  -0.073  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.892  -0.732   1.841  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.570  -1.478   1.514  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.125   1.416   3.085  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

HMDB0258243
     RDKit          3D
Ser-Tyr
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.5190    0.3711   -1.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.5196   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -0.7551    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -1.3282    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.1790   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.3443   -1.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.5008    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    0.1247    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.6955   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.2355   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.6873   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.1168   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.5938    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    0.9872    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -0.3223    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -0.7557    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.1559    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.2987    2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.7077    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729   -0.1249   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    1.0139   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.4945   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.3911    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.2396    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -0.6378    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.4703    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.1562   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.7452   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -1.7521   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.0781   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.8359   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    0.4718   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.7318    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -1.4776    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.4159    3.0854 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  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  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 Stereo Labels

Synonyms

Value	Source
2-[(2-Amino-1,3-dihydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoate	Generator
L-Serinyl-L-tyrosine	HMDB
S-Y dipeptide	HMDB
Ser-tyr	HMDB
Serine tyrosine dipeptide	HMDB
Serine-tyrosine dipeptide	HMDB
Serinyltyrosine	HMDB
SY dipeptide	HMDB

Chemical Formula

C₁₂H₁₆N₂O₅

Average Molecular Weight

268.2658

Monoisotopic Molecular Weight

268.105921632

IUPAC Name

2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CO)C(=O)NC(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)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	26.55 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]+	164.434	30932474
DeepCCS	[M-H]-	162.076	30932474
DeepCCS	[M-2H]-	194.962	30932474
DeepCCS	[M+Na]+	170.527	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	1.65 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	2.02 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8449 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	548.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	71.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	265.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	893.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	604.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	113.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	810.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	168.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	550.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	479.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	304.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ser-Tyr	NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3822.1	Standard polar	33892256
Ser-Tyr	NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2449.6	Standard non polar	33892256
Ser-Tyr	NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2889.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ser-Tyr,4TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2582.7	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2519.6	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2986.6	Standard polar	33892256
Ser-Tyr,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2749.2	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2674.4	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3149.1	Standard polar	33892256
Ser-Tyr,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2670.6	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2698.5	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3138.2	Standard polar	33892256
Ser-Tyr,4TMS,isomer #2	C[Si](C)(C)OCC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2573.6	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #2	C[Si](C)(C)OCC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2505.2	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #2	C[Si](C)(C)OCC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3237.5	Standard polar	33892256
Ser-Tyr,4TMS,isomer #3	C[Si](C)(C)OCC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2761.3	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #3	C[Si](C)(C)OCC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2641.5	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #3	C[Si](C)(C)OCC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3135.3	Standard polar	33892256
Ser-Tyr,4TMS,isomer #4	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2592.1	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #4	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2586.2	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #4	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3047.8	Standard polar	33892256
Ser-Tyr,4TMS,isomer #5	C[Si](C)(C)OCC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2665.5	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #5	C[Si](C)(C)OCC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2663.0	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #5	C[Si](C)(C)OCC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3110.0	Standard polar	33892256
Ser-Tyr,4TMS,isomer #6	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2508.5	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #6	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2599.1	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #6	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3030.7	Standard polar	33892256
Ser-Tyr,4TMS,isomer #7	C[Si](C)(C)OCC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2711.4	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #7	C[Si](C)(C)OCC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2733.7	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #7	C[Si](C)(C)OCC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3191.9	Standard polar	33892256
Ser-Tyr,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2741.3	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2606.7	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C	3055.7	Standard polar	33892256
Ser-Tyr,4TMS,isomer #9	C[Si](C)(C)NC(CO)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2587.9	Semi standard non polar	33892256
Ser-Tyr,4TMS,isomer #9	C[Si](C)(C)NC(CO)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2526.3	Standard non polar	33892256
Ser-Tyr,4TMS,isomer #9	C[Si](C)(C)NC(CO)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3026.2	Standard polar	33892256
Ser-Tyr,5TMS,isomer #1	C[Si](C)(C)OCC(C(=O)NC(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	2695.5	Semi standard non polar	33892256
Ser-Tyr,5TMS,isomer #1	C[Si](C)(C)OCC(C(=O)NC(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	2644.4	Standard non polar	33892256
Ser-Tyr,5TMS,isomer #1	C[Si](C)(C)OCC(C(=O)NC(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	2872.0	Standard polar	33892256
Ser-Tyr,5TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2591.6	Semi standard non polar	33892256
Ser-Tyr,5TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2595.3	Standard non polar	33892256
Ser-Tyr,5TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2815.5	Standard polar	33892256
Ser-Tyr,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)N(C(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	2763.5	Semi standard non polar	33892256
Ser-Tyr,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)N(C(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	2703.8	Standard non polar	33892256
Ser-Tyr,5TMS,isomer #3	C[Si](C)(C)OCC(C(=O)N(C(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	2953.5	Standard polar	33892256
Ser-Tyr,5TMS,isomer #4	C[Si](C)(C)OCC(C(=O)N(C(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	2685.8	Semi standard non polar	33892256
Ser-Tyr,5TMS,isomer #4	C[Si](C)(C)OCC(C(=O)N(C(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	2728.3	Standard non polar	33892256
Ser-Tyr,5TMS,isomer #4	C[Si](C)(C)OCC(C(=O)N(C(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	2908.4	Standard polar	33892256
Ser-Tyr,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2743.5	Semi standard non polar	33892256
Ser-Tyr,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2677.3	Standard non polar	33892256
Ser-Tyr,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2904.4	Standard polar	33892256
Ser-Tyr,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)N(C(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	2787.6	Semi standard non polar	33892256
Ser-Tyr,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)N(C(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	2714.5	Standard non polar	33892256
Ser-Tyr,6TMS,isomer #1	C[Si](C)(C)OCC(C(=O)N(C(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	2761.0	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3524.2	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3252.8	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3310.4	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(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	3723.6	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(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	3342.3	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(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	3387.5	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3582.7	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3396.8	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.9	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N)C(=O)N(C(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	3518.9	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N)C(=O)N(C(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	3241.7	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N)C(=O)N(C(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	3488.5	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3714.5	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3332.7	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3376.1	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3543.5	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3289.3	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3358.2	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3568.0	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3356.3	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3342.4	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.5	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3330.5	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3335.1	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3609.4	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3394.9	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3424.2	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.1	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.5	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3309.4	Standard polar	33892256
Ser-Tyr,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CO)C(=O)N(C(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	3568.3	Semi standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CO)C(=O)N(C(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	3276.4	Standard non polar	33892256
Ser-Tyr,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CO)C(=O)N(C(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	3326.7	Standard polar	33892256
Ser-Tyr,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3885.8	Semi standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3477.5	Standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C(=O)NC(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	3258.5	Standard polar	33892256
Ser-Tyr,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3714.9	Semi standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3438.0	Standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3260.1	Standard polar	33892256
Ser-Tyr,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3912.3	Semi standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3514.4	Standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3320.1	Standard polar	33892256
Ser-Tyr,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3761.4	Semi standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3569.8	Standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C(=O)N(C(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	3300.9	Standard polar	33892256
Ser-Tyr,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3905.7	Semi standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.4	Standard non polar	33892256
Ser-Tyr,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3768506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for L-Seryl-L-tyrosine (HMDB0258243)

MOL for HMDB0258243 (L-Seryl-L-tyrosine)

3D MOL for HMDB0258243 (L-Seryl-L-tyrosine)

3D SDF for HMDB0258243 (L-Seryl-L-tyrosine)

3D-SDF for HMDB0258243 (L-Seryl-L-tyrosine)

PDB for HMDB0258243 (L-Seryl-L-tyrosine)

3D PDB for HMDB0258243 (L-Seryl-L-tyrosine)

SMILES for HMDB0258243 (L-Seryl-L-tyrosine)

INCHI for HMDB0258243 (L-Seryl-L-tyrosine)

Structure for HMDB0258243 (L-Seryl-L-tyrosine)

3D Structure for HMDB0258243 (L-Seryl-L-tyrosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized