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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:30 UTC

Update Date

2021-09-14 15:45:45 UTC

HMDB ID

HMDB0029052

Secondary Accession Numbers

HMDB0094706
HMDB29052
HMDB94706

Metabolite Identification

Common Name

Serylvaline

Description

Serylvaline, also known as SV or L-ser-L-val, 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. Serylvaline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make serylvaline a potential biomarker for the consumption of these foods. Serylvaline 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 a significant number of articles have been published on Serylvaline.

Structure

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

HMDB0029052
     RDKit          3D
Serylvaline
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.3604    0.4541   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    0.1167    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.0246    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.2512   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3458   -0.0701    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.1790   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.9085   -1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -1.5757    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9064   -2.8144   -0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -0.4805    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.6831    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.5895   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.3297   -1.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    2.1049   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    1.4912    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    0.2800   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -0.2186    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.9511    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    2.0671    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.8556    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    0.7741    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.4960   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.5122    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.7513    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -3.5256   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -2.7072   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -0.8274    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -0.3386   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.3678   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.9422   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  6
  5 23  1  0
  8 24  1  1
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv1652304062014132D          

 14 13  0  0  0  0            999 V2000
 2499.9969 2500.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.9969 2499.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7196 2499.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4319 2499.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7196 2498.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.0051 2498.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2907 2498.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4319 2498.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2824 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5680 2500.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2824 2501.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7113 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4258 2500.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7113 2501.8496    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 12  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
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029052

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1

> <INCHI_KEY>
ILVGMCVCQBJPSH-WDSKDSINSA-N

> <FORMULA>
C8H16N2O4

> <MOLECULAR_WEIGHT>
204.226

> <EXACT_MASS>
204.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.43157740478981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-3.5392571750559547

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.470993449700089

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6930695020179085

> <JCHEM_PKA_STRONGEST_BASIC>
7.849365140156956

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
48.334

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029052
     RDKit          3D
Serylvaline
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.3604    0.4541   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    0.1167    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.0246    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.2512   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3458   -0.0701    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.1790   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.9085   -1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -1.5757    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9064   -2.8144   -0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -0.4805    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.6831    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.5895   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.3297   -1.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    2.1049   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    1.4912    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    0.2800   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -0.2186    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.9511    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    2.0671    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.8556    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    0.7741    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.4960   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.5122    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.7513    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -3.5256   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -2.7072   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -0.8274    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -0.3386   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.3678   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.9422   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  6
  5 23  1  0
  8 24  1  1
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4666.6614667.811   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4666.6614666.271   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4668.0104665.526   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4669.3404666.294   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4668.0104663.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4666.6764663.214   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4665.3434663.986   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4669.3404663.214   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4665.3274668.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4663.9944667.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4665.3274670.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4667.9944668.579   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4669.3284667.811   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4667.9944670.119   0.000  0.00  0.00           O+0
CONECT    1    2    9   12                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0029052
HETATM    1  C1  UNL     1      -3.360   0.454  -0.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.032   0.117   0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.856   1.025   1.668  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.914   0.251  -0.520  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.346  -0.070   0.094  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.120  -1.179  -0.332  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.677  -1.909  -1.289  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.415  -1.576   0.238  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.906  -2.814  -0.339  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.478  -0.481   0.103  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.987   0.683   0.662  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.896   1.589  -1.166  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.137   2.330  -1.152  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.003   2.105  -1.819  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.632   1.491   0.073  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.360   0.280  -1.255  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.131  -0.219   0.316  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.050  -0.951   0.799  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.009   2.067   1.361  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.906   0.856   2.212  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.681   0.774   2.385  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.106  -0.496  -1.317  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.700   0.512   0.866  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.297  -1.751   1.326  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.156  -3.526  -0.226  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.232  -2.707  -1.316  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.333  -0.827   0.723  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.788  -0.339  -0.940  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.804   1.368  -0.039  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.441   2.942  -1.439  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   12   22
CONECT    5    6   23
CONECT    6    7    7    8
CONECT    8    9   10   24
CONECT    9   25   26
CONECT   10   11   27   28
CONECT   11   29
CONECT   12   13   13   14
CONECT   14   30
END

HMDB0029052
     RDKit          3D
Serylvaline
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.3604    0.4541   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    0.1167    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.0246    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.2512   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3458   -0.0701    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.1790   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.9085   -1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -1.5757    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9064   -2.8144   -0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -0.4805    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.6831    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.5895   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.3297   -1.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    2.1049   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    1.4912    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    0.2800   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -0.2186    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.9511    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    2.0671    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.8556    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    0.7741    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.4960   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.5122    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.7513    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -3.5256   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -2.7072   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -0.8274    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -0.3386   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.3678   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.9422   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  6
  5 23  1  0
  8 24  1  1
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Ser-L-val	ChEBI
Serinyl-valine	ChEBI
SV	ChEBI
L-Seryl-L-valine	HMDB
N-L-Seryl-L-valine	HMDB
N-Serylvaline	HMDB
S-V Dipeptide	HMDB
SV Dipeptide	HMDB
Ser-val	HMDB
Serine valine dipeptide	HMDB
Serine-valine dipeptide	HMDB
Serinylvaline	HMDB
Seryl-valine	HMDB
Serylvaline	ChEBI

Chemical Formula

C₈H₁₆N₂O₄

Average Molecular Weight

204.226

Monoisotopic Molecular Weight

204.111007003

IUPAC Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanoic acid

CAS Registry Number

51782-06-0

SMILES

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

InChI Identifier

InChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1

InChI Key

ILVGMCVCQBJPSH-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acid
Fatty acyl
Carboxylic acid salt
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary aliphatic amine
Primary amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74823 )

Ontology

Not Available

Feces (PMID: 27275383)

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

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Lagomorph

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.54	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	78 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.5	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	3.69	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	5	ChemAxon
Refractivity	48.33 m³·mol⁻¹	ChemAxon
Polarizability	20.43 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]+	146.974	30932474
DeepCCS	[M-H]-	144.579	30932474
DeepCCS	[M-2H]-	177.663	30932474
DeepCCS	[M+Na]+	152.984	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	2821.1	Standard polar	33892256
Serylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	1723.2	Standard non polar	33892256
Serylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	1877.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylvaline,1TMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O	1784.3	Semi standard non polar	33892256
Serylvaline,1TMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C	1798.5	Semi standard non polar	33892256
Serylvaline,1TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O	1831.5	Semi standard non polar	33892256
Serylvaline,1TMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1753.1	Semi standard non polar	33892256
Serylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1828.8	Semi standard non polar	33892256
Serylvaline,2TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	1859.2	Semi standard non polar	33892256
Serylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1783.8	Semi standard non polar	33892256
Serylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1875.6	Semi standard non polar	33892256
Serylvaline,2TMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1773.2	Semi standard non polar	33892256
Serylvaline,2TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1834.8	Semi standard non polar	33892256
Serylvaline,2TMS,isomer #7	CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1990.4	Semi standard non polar	33892256
Serylvaline,3TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1896.5	Semi standard non polar	33892256
Serylvaline,3TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1886.8	Standard non polar	33892256
Serylvaline,3TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1830.9	Semi standard non polar	33892256
Serylvaline,3TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1884.3	Standard non polar	33892256
Serylvaline,3TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1857.1	Semi standard non polar	33892256
Serylvaline,3TMS,isomer #3	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1921.6	Standard non polar	33892256
Serylvaline,3TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2024.5	Semi standard non polar	33892256
Serylvaline,3TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1951.9	Standard non polar	33892256
Serylvaline,3TMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1851.1	Semi standard non polar	33892256
Serylvaline,3TMS,isomer #5	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1881.6	Standard non polar	33892256
Serylvaline,3TMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1994.7	Semi standard non polar	33892256
Serylvaline,3TMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1931.0	Standard non polar	33892256
Serylvaline,3TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1955.9	Semi standard non polar	33892256
Serylvaline,3TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1965.5	Standard non polar	33892256
Serylvaline,4TMS,isomer #1	CC(C)[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	1908.3	Semi standard non polar	33892256
Serylvaline,4TMS,isomer #1	CC(C)[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	1973.0	Standard non polar	33892256
Serylvaline,4TMS,isomer #2	CC(C)[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	2011.1	Semi standard non polar	33892256
Serylvaline,4TMS,isomer #2	CC(C)[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	2008.5	Standard non polar	33892256
Serylvaline,4TMS,isomer #3	CC(C)[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	2012.0	Semi standard non polar	33892256
Serylvaline,4TMS,isomer #3	CC(C)[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	2045.2	Standard non polar	33892256
Serylvaline,4TMS,isomer #4	CC(C)[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	2001.9	Semi standard non polar	33892256
Serylvaline,4TMS,isomer #4	CC(C)[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	2034.5	Standard non polar	33892256
Serylvaline,5TMS,isomer #1	CC(C)[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	2082.2	Semi standard non polar	33892256
Serylvaline,5TMS,isomer #1	CC(C)[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	2105.3	Standard non polar	33892256
Serylvaline,1TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O	2036.9	Semi standard non polar	33892256
Serylvaline,1TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C	2041.3	Semi standard non polar	33892256
Serylvaline,1TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O	2076.6	Semi standard non polar	33892256
Serylvaline,1TBDMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2000.6	Semi standard non polar	33892256
Serylvaline,2TBDMS,isomer #1	CC(C)[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	2263.6	Semi standard non polar	33892256
Serylvaline,2TBDMS,isomer #2	CC(C)[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	2291.3	Semi standard non polar	33892256
Serylvaline,2TBDMS,isomer #3	CC(C)[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	2246.8	Semi standard non polar	33892256
Serylvaline,2TBDMS,isomer #4	CC(C)[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	2308.1	Semi standard non polar	33892256
Serylvaline,2TBDMS,isomer #5	CC(C)[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	2240.2	Semi standard non polar	33892256
Serylvaline,2TBDMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2300.7	Semi standard non polar	33892256
Serylvaline,2TBDMS,isomer #7	CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2423.3	Semi standard non polar	33892256
Serylvaline,3TBDMS,isomer #1	CC(C)[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	2516.4	Semi standard non polar	33892256
Serylvaline,3TBDMS,isomer #1	CC(C)[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	2451.2	Standard non polar	33892256
Serylvaline,3TBDMS,isomer #2	CC(C)[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	2477.7	Semi standard non polar	33892256
Serylvaline,3TBDMS,isomer #2	CC(C)[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	2447.9	Standard non polar	33892256
Serylvaline,3TBDMS,isomer #3	CC(C)[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	2535.7	Semi standard non polar	33892256
Serylvaline,3TBDMS,isomer #3	CC(C)[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	2466.1	Standard non polar	33892256
Serylvaline,3TBDMS,isomer #4	CC(C)[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	2673.7	Semi standard non polar	33892256
Serylvaline,3TBDMS,isomer #4	CC(C)[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	2501.1	Standard non polar	33892256
Serylvaline,3TBDMS,isomer #5	CC(C)[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	2535.6	Semi standard non polar	33892256
Serylvaline,3TBDMS,isomer #5	CC(C)[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	2447.0	Standard non polar	33892256
Serylvaline,3TBDMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2660.3	Semi standard non polar	33892256
Serylvaline,3TBDMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2488.8	Standard non polar	33892256
Serylvaline,3TBDMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2650.1	Semi standard non polar	33892256
Serylvaline,3TBDMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2510.5	Standard non polar	33892256
Serylvaline,4TBDMS,isomer #1	CC(C)[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	2741.9	Semi standard non polar	33892256
Serylvaline,4TBDMS,isomer #1	CC(C)[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	2684.4	Standard non polar	33892256
Serylvaline,4TBDMS,isomer #2	CC(C)[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	2894.6	Semi standard non polar	33892256
Serylvaline,4TBDMS,isomer #2	CC(C)[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	2714.6	Standard non polar	33892256
Serylvaline,4TBDMS,isomer #3	CC(C)[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	2888.4	Semi standard non polar	33892256
Serylvaline,4TBDMS,isomer #3	CC(C)[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	2737.6	Standard non polar	33892256
Serylvaline,4TBDMS,isomer #4	CC(C)[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	2867.9	Semi standard non polar	33892256
Serylvaline,4TBDMS,isomer #4	CC(C)[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	2739.6	Standard non polar	33892256
Serylvaline,5TBDMS,isomer #1	CC(C)[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	3139.6	Semi standard non polar	33892256
Serylvaline,5TBDMS,isomer #1	CC(C)[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	2969.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylvaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9200000000-e71682f77f049357aa30	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serylvaline GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2911100000-8b9539ec743754323b14	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serylvaline 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 - Serylvaline 10V, Negative-QTOF	splash10-0zmr-0940000000-07f651d28e23318ccb2b	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 20V, Negative-QTOF	splash10-0avr-3910000000-4fc80f694029d3966e70	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 40V, Negative-QTOF	splash10-096u-9200000000-67d3d2c53c716b96280a	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 10V, Positive-QTOF	splash10-0909-5920000000-324afc60386235cc3578	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 20V, Positive-QTOF	splash10-044l-9400000000-ce898e9e2efa44a12a79	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 40V, Positive-QTOF	splash10-00dl-9100000000-28ab73e01ca6851f79a0	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 10V, Positive-QTOF	splash10-0ap0-6960000000-184f261932c6c13d0c18	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 20V, Positive-QTOF	splash10-03di-9300000000-7cfe71b1018408fcad7d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 40V, Positive-QTOF	splash10-0bt9-9000000000-894952fba8c77eb1036a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 10V, Negative-QTOF	splash10-0udi-3290000000-8fa5f47c2363a27b9e46	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 20V, Negative-QTOF	splash10-014i-9700000000-9c07a98029d6ef164a08	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylvaline 40V, Negative-QTOF	splash10-0a4i-9000000000-388426d7db4eae7aea96	2021-09-25	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

Colorectal cancer

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

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112058

KNApSAcK ID

Not Available

Chemspider ID

5383115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7020158

PDB ID

Not Available

ChEBI ID

74823

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

Osthoff G, Hugo A, de Wit M: The composition of serval (Felis serval) milk during mid-lactation. Comp Biochem Physiol B Biochem Mol Biol. 2007 Jun;147(2):237-41. Epub 2007 Jan 24. [PubMed:17307374 ]
Horak IG, Heyne H, Donkin EF: Parasites of domestic and wild animals in South Africa. XLVIII. Ticks (Acari: Ixodidae) infesting domestic cats and wild felids in southern Africa. Onderstepoort J Vet Res. 2010 Nov 24;77(1):E1-7. doi: 10.4102/ojvr.v77i1.3. [PubMed:23327159 ]
Ferroglio E, Wambwa E, Castiello M, Trisciuoglio A, Prouteau A, Pradere E, Ndungu S, De Meneghi D: Antibodies to Neospora caninum in wild animals from Kenya, East Africa. Vet Parasitol. 2003 Dec 1;118(1-2):43-9. [PubMed:14651874 ]
Sassa Y, Yamamoto H, Mochizuki M, Umemura T, Horiuchi M, Ishiguro N, Miyazawa T: Successive deaths of a captive snow leopard (Uncia uncia) and a serval (Leptailurus serval) by infection with feline panleukopenia virus at Sapporo Maruyama Zoo. J Vet Med Sci. 2011 Apr;73(4):491-4. Epub 2010 Nov 24. [PubMed:21116104 ]
Day LM, Jayne BC: Interspecific scaling of the morphology and posture of the limbs during the locomotion of cats (Felidae). J Exp Biol. 2007 Feb;210(Pt 4):642-54. [PubMed:17267650 ]
Silva JC, Ogassawara S, Marvulo MF, Ferreira-Neto JS, Dubey JP: Toxoplasma gondii antibodies in exotic wild felids from Brazilian zoos. J Zoo Wildl Med. 2001 Sep;32(3):349-51. [PubMed:12785684 ]
Livingston SE: The nutrition and natural history of the serval (Felis serval) and caracal (Caracal caracal). Vet Clin North Am Exot Anim Pract. 2009 May;12(2):327-34, x. doi: 10.1016/j.cvex.2009.01.017. [PubMed:19341958 ]
Shock BC, Murphy SM, Patton LL, Shock PM, Olfenbuttel C, Beringer J, Prange S, Grove DM, Peek M, Butfiloski JW, Hughes DW, Lockhart JM, Bevins SN, VandeWoude S, Crooks KR, Nettles VF, Brown HM, Peterson DS, Yabsley MJ: Distribution and prevalence of Cytauxzoon felis in bobcats (Lynx rufus), the natural reservoir, and other wild felids in thirteen states. Vet Parasitol. 2011 Feb 10;175(3-4):325-30. doi: 10.1016/j.vetpar.2010.10.009. Epub 2010 Oct 16. [PubMed:21071149 ]
Coutinho SD, Fedullo JD, Correa SH: Isolation of Malassezia spp. from cerumen of wild felids. Med Mycol. 2006 Jun;44(4):383-7. [PubMed:16772235 ]
Moresco A, Larsen RS, Lassiter AJ: Evaluation of the effects of naloxone on recovery time and quality after ketamine-medetomidine-butorphanol anesthesia in servals (Leptailurus serval). J Zoo Wildl Med. 2009 Jun;40(2):289-95. [PubMed:19569475 ]
Campbell BG: Prepubic urethrostomy and placement of a caudal superficial epigastric flap for treatment of a self-mutilation injury in a serval. J Am Vet Med Assoc. 2003 Mar 1;222(5):628-32, 602. [PubMed:12619844 ]
Davis BW, Raudsepp T, Pearks Wilkerson AJ, Agarwala R, Schaffer AA, Houck M, Chowdhary BP, Murphy WJ: A high-resolution cat radiation hybrid and integrated FISH mapping resource for phylogenomic studies across Felidae. Genomics. 2009 Apr;93(4):299-304. doi: 10.1016/j.ygeno.2008.09.010. Epub 2008 Nov 5. [PubMed:18951970 ]
Harrenstien LA, Munson L, Chassy LM, Liu IK, Kirkpatrick JF: Effects of porcine zona pellucida immunocontraceptives in zoo felids. J Zoo Wildl Med. 2004 Sep;35(3):271-9. [PubMed:15526881 ]
Diogo R, Pastor F, De Paz F, Potau JM, Bello-Hellegouarch G, Ferrero EM, Fisher RE: The head and neck muscles of the serval and tiger: homologies, evolution, and proposal of a mammalian and a veterinary muscle ontology. Anat Rec (Hoboken). 2012 Dec;295(12):2157-78. doi: 10.1002/ar.22589. Epub 2012 Sep 7. [PubMed:22961868 ]
Zhou Y, Deng M, Du Y, Yan S, Huang R, Weng X, Yang C, Zhang X, Zhou X: A novel cationic triazatetrabenzcorrole: selective detection of mercury(II) by nucleic acid-induced aggregation. Analyst. 2011 Mar 7;136(5):955-61. doi: 10.1039/c0an00927j. Epub 2010 Dec 15. [PubMed:21157605 ]

Showing metabocard for Serylvaline (HMDB0029052)

MOL for HMDB0029052 (Serylvaline)

3D MOL for HMDB0029052 (Serylvaline)

3D SDF for HMDB0029052 (Serylvaline)

3D-SDF for HMDB0029052 (Serylvaline)

PDB for HMDB0029052 (Serylvaline)

3D PDB for HMDB0029052 (Serylvaline)

SMILES for HMDB0029052 (Serylvaline)

INCHI for HMDB0029052 (Serylvaline)

Structure for HMDB0029052 (Serylvaline)

3D Structure for HMDB0029052 (Serylvaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra