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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:29 UTC

Update Date

2021-09-14 15:46:18 UTC

HMDB ID

HMDB0029045

Secondary Accession Numbers

HMDB29045

Metabolite Identification

Common Name

Serylmethionine

Description

Serylmethionine, also known as SM or L-ser-L-met, 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. Serylmethionine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Serylmethionine.

Structure

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

HMDB0029045
     RDKit          3D
Serylmethionine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.9124   -1.0263   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -1.3699    0.3879 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.1088    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    0.6696    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.2793    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6534    0.4114    0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.0551   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -1.0831   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.6199   -1.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9202   -0.0787   -2.6287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    0.7096   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    1.3548    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.7391    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.4912    2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.4507    2.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.0371   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -1.8278   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -1.1064   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.9225    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.1049    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.0380   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    1.5485    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.1396    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.2572    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.6528   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842    0.2297   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.0111   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    1.2579   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -0.3072   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    0.7055    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -2.4270    3.2222 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  9 25  1  6
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END


  Mrv1652305181917152D          

 15 14  0  0  0  0            999 V2000
 2502.9811 2502.8808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.9811 2502.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7022 2501.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4172 2502.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7022 2500.8300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.9873 2500.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2723 2500.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4172 2500.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2661 2503.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5512 2502.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8362 2503.2924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1172 2502.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6960 2503.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.4110 2502.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6960 2504.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029045

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1

> <INCHI_KEY>
PBUXMVYWOSKHMF-WDSKDSINSA-N

> <FORMULA>
C8H16N2O4S

> <MOLECULAR_WEIGHT>
236.29

> <EXACT_MASS>
236.083078177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.649343781815887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-3.775785121039363

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.471066879685015

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.635452997434249

> <JCHEM_PKA_STRONGEST_BASIC>
7.849366949678391

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
56.42710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029045
     RDKit          3D
Serylmethionine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.9124   -1.0263   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -1.3699    0.3879 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.1088    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    0.6696    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.2793    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6534    0.4114    0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.0551   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -1.0831   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.6199   -1.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9202   -0.0787   -2.6287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    0.7096   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    1.3548    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.7391    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.4912    2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.4507    2.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.0371   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -1.8278   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -1.1064   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.9225    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.1049    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.0380   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    1.5485    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.1396    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.2572    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.6528   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842    0.2297   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.0111   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    1.2579   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -0.3072   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    0.7055    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -2.4270    3.2222 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  9 25  1  6
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 18-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-19         0                                  
HETATM    1  C   UNK     0    4672.2314672.044   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4672.2314670.503   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4673.5774669.757   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4674.9124670.526   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4673.5774668.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4672.2434667.443   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4670.9084668.216   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4674.9124667.443   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4670.8974672.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4669.5624672.044   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0    4668.2284672.812   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0    4666.8854672.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4673.5664672.812   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4674.9014672.044   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4673.5664674.354   0.000  0.00  0.00           O+0
CONECT    1    2    9   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    1   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029045
HETATM    1  C1  UNL     1       3.912  -1.026  -1.327  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.486  -1.370   0.388  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.960   0.109   1.277  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.665   0.670   0.764  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.515  -0.279   0.845  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.653   0.411   0.308  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.310  -0.055  -0.858  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.858  -1.083  -1.419  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.483   0.620  -1.418  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.920  -0.079  -2.629  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.645   0.710  -0.473  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.329   1.355   0.698  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.183  -0.739   2.199  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.934  -0.491   2.695  1.00  0.00           O  
HETATM   15  O4  UNL     1       1.100  -1.451   2.939  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.557  -0.037  -1.676  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.478  -1.828  -1.964  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.024  -1.106  -1.457  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.721   0.923   1.221  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.852  -0.105   2.354  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.760   1.038  -0.279  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.435   1.549   1.437  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.733  -1.140   0.167  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.006   1.257   0.789  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.211   1.653  -1.723  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.884   0.230  -2.882  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.236   0.011  -3.393  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.453   1.258  -1.003  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.044  -0.307  -0.258  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.365   0.706   1.455  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.950  -2.427   3.222  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   13   23
CONECT    6    7   24
CONECT    7    8    8    9
CONECT    9   10   11   25
CONECT   10   26   27
CONECT   11   12   28   29
CONECT   12   30
CONECT   13   14   14   15
CONECT   15   31
END

HMDB0029045
     RDKit          3D
Serylmethionine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.9124   -1.0263   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -1.3699    0.3879 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.1088    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    0.6696    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.2793    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6534    0.4114    0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.0551   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -1.0831   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.6199   -1.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9202   -0.0787   -2.6287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    0.7096   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    1.3548    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.7391    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.4912    2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.4507    2.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.0371   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -1.8278   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -1.1064   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.9225    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.1049    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.0380   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    1.5485    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.1396    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.2572    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.6528   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842    0.2297   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.0111   -3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    1.2579   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -0.3072   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    0.7055    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -2.4270    3.2222 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  9 25  1  6
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Ser-L-met	ChEBI
N-L-Seryl-L-methionine	ChEBI
Serinyl-methionine	ChEBI
SM	ChEBI
L-Seryl-L-methionine	HMDB
Ser-met	HMDB
N-Serylmethionine	HMDB
S-m Dipeptide	HMDB
SM Dipeptide	HMDB
Serine methionine dipeptide	HMDB
Serine-methionine dipeptide	HMDB
Serinylmethionine	HMDB
Seryl-methionine	HMDB
Serylmethionine	ChEBI

Chemical Formula

C₈H₁₆N₂O₄S

Average Molecular Weight

236.29

Monoisotopic Molecular Weight

236.083078177

IUPAC Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

3227-09-6

SMILES

CSCC[C@H](NC(=O)[C@@H](N)CO)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1

InChI Key

PBUXMVYWOSKHMF-WDSKDSINSA-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
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Fatty acyl
Fatty acid
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Primary aliphatic amine
Alcohol
Organosulfur compound
Primary alcohol
Carbonyl group
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74817 )

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-3.78	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.6 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.43 m³·mol⁻¹	ChemAxon
Polarizability	23.65 Å³	ChemAxon
Number of Rings	0	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]+	153.336	30932474
DeepCCS	[M-H]-	150.978	30932474
DeepCCS	[M-2H]-	183.864	30932474
DeepCCS	[M+Na]+	159.43	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CO)C(O)=O	3277.7	Standard polar	33892256
Serylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CO)C(O)=O	2105.0	Standard non polar	33892256
Serylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CO)C(O)=O	2266.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylmethionine,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O	2094.7	Semi standard non polar	33892256
Serylmethionine,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C	2087.1	Semi standard non polar	33892256
Serylmethionine,1TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O	2138.5	Semi standard non polar	33892256
Serylmethionine,1TMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2047.2	Semi standard non polar	33892256
Serylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2123.1	Semi standard non polar	33892256
Serylmethionine,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2154.4	Semi standard non polar	33892256
Serylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	2066.0	Semi standard non polar	33892256
Serylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2164.3	Semi standard non polar	33892256
Serylmethionine,2TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2037.4	Semi standard non polar	33892256
Serylmethionine,2TMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	2112.0	Semi standard non polar	33892256
Serylmethionine,2TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2251.4	Semi standard non polar	33892256
Serylmethionine,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2168.7	Semi standard non polar	33892256
Serylmethionine,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2165.7	Standard non polar	33892256
Serylmethionine,3TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	2085.6	Semi standard non polar	33892256
Serylmethionine,3TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	2149.1	Standard non polar	33892256
Serylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2129.6	Semi standard non polar	33892256
Serylmethionine,3TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2204.4	Standard non polar	33892256
Serylmethionine,3TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2298.2	Semi standard non polar	33892256
Serylmethionine,3TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2265.4	Standard non polar	33892256
Serylmethionine,3TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	2112.6	Semi standard non polar	33892256
Serylmethionine,3TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	2162.4	Standard non polar	33892256
Serylmethionine,3TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2258.7	Semi standard non polar	33892256
Serylmethionine,3TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2231.9	Standard non polar	33892256
Serylmethionine,3TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2218.5	Semi standard non polar	33892256
Serylmethionine,3TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2273.2	Standard non polar	33892256
Serylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2140.0	Semi standard non polar	33892256
Serylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2247.5	Standard non polar	33892256
Serylmethionine,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2250.0	Semi standard non polar	33892256
Serylmethionine,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2296.3	Standard non polar	33892256
Serylmethionine,4TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2286.5	Semi standard non polar	33892256
Serylmethionine,4TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2334.6	Standard non polar	33892256
Serylmethionine,4TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2264.3	Semi standard non polar	33892256
Serylmethionine,4TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2323.4	Standard non polar	33892256
Serylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2320.9	Semi standard non polar	33892256
Serylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2371.7	Standard non polar	33892256
Serylmethionine,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O	2341.8	Semi standard non polar	33892256
Serylmethionine,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C	2356.4	Semi standard non polar	33892256
Serylmethionine,1TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O	2389.0	Semi standard non polar	33892256
Serylmethionine,1TBDMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2306.3	Semi standard non polar	33892256
Serylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2591.5	Semi standard non polar	33892256
Serylmethionine,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2613.5	Semi standard non polar	33892256
Serylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2563.5	Semi standard non polar	33892256
Serylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2645.3	Semi standard non polar	33892256
Serylmethionine,2TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2552.1	Semi standard non polar	33892256
Serylmethionine,2TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2599.2	Semi standard non polar	33892256
Serylmethionine,2TBDMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2730.7	Semi standard non polar	33892256
Serylmethionine,3TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2833.9	Semi standard non polar	33892256
Serylmethionine,3TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2760.3	Standard non polar	33892256
Serylmethionine,3TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.0	Semi standard non polar	33892256
Serylmethionine,3TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2740.9	Standard non polar	33892256
Serylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2838.4	Semi standard non polar	33892256
Serylmethionine,3TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2759.2	Standard non polar	33892256
Serylmethionine,3TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2990.1	Semi standard non polar	33892256
Serylmethionine,3TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2834.6	Standard non polar	33892256
Serylmethionine,3TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2848.7	Semi standard non polar	33892256
Serylmethionine,3TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2739.7	Standard non polar	33892256
Serylmethionine,3TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2996.9	Semi standard non polar	33892256
Serylmethionine,3TBDMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2808.2	Standard non polar	33892256
Serylmethionine,3TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2948.2	Semi standard non polar	33892256
Serylmethionine,3TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2813.6	Standard non polar	33892256
Serylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3044.8	Semi standard non polar	33892256
Serylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2945.5	Standard non polar	33892256
Serylmethionine,4TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)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	3206.7	Semi standard non polar	33892256
Serylmethionine,4TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)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	3002.7	Standard non polar	33892256
Serylmethionine,4TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3192.4	Semi standard non polar	33892256
Serylmethionine,4TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.6	Standard non polar	33892256
Serylmethionine,4TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3168.0	Semi standard non polar	33892256
Serylmethionine,4TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.0	Standard non polar	33892256
Serylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3417.7	Semi standard non polar	33892256
Serylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylmethionine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 10V, Positive-QTOF	splash10-03y0-8390000000-2d9a4ecaf7dfed3edb5f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 20V, Positive-QTOF	splash10-03dl-9520000000-0f07780bb0df833e9801	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 40V, Positive-QTOF	splash10-01ox-9200000000-e78a0f738dfd3259698e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 10V, Negative-QTOF	splash10-000b-6490000000-fbd41be0ad1f000eca1c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 20V, Negative-QTOF	splash10-0002-9310000000-7ffed601708ada9acd7c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-a58f7448848f103bc632	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 10V, Positive-QTOF	splash10-0f79-0960000000-f000d1241d95db8f3ba4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 20V, Positive-QTOF	splash10-0udi-2900000000-517a86046a818e286536	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 40V, Positive-QTOF	splash10-03di-9100000000-87fff3c21ff62abc5549	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 10V, Negative-QTOF	splash10-000i-0090000000-5b5cce8e9313ba0d8b83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 20V, Negative-QTOF	splash10-0002-9100000000-3a5d35535160c39f5ef9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

133169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151087

PDB ID

Not Available

ChEBI ID

74817

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 Serylmethionine (HMDB0029045)

MOL for HMDB0029045 (Serylmethionine)

3D MOL for HMDB0029045 (Serylmethionine)

3D SDF for HMDB0029045 (Serylmethionine)

3D-SDF for HMDB0029045 (Serylmethionine)

PDB for HMDB0029045 (Serylmethionine)

3D PDB for HMDB0029045 (Serylmethionine)

SMILES for HMDB0029045 (Serylmethionine)

INCHI for HMDB0029045 (Serylmethionine)

Structure for HMDB0029045 (Serylmethionine)

3D Structure for HMDB0029045 (Serylmethionine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra