Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:49 UTC

Update Date

2021-09-14 15:45:33 UTC

HMDB ID

HMDB0029136

Secondary Accession Numbers

HMDB29136

Metabolite Identification

Common Name

Valylserine

Description

Valylserine is a dipeptide composed of valine and serine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029136
     RDKit          3D
Valylserine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.6870    0.1493    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.6820    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.2430   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.2102   -0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1872   -0.5824   -1.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.6419    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.3409    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    0.2536   -0.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.6497    0.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9385   -0.5504    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3994   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    1.5092   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    1.7879   -1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.0148   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.0336    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.1314    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.2078    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -1.5022    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -0.7686   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -2.3205   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -1.0689    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.0697   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.4578   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.0536   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.3309   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    1.2568    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.1931    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.1128    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -1.7380   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    3.0097   -0.2837 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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
  5 24  1  0
  8 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv1652304062014262D          

 14 13  0  0  0  0            999 V2000
10026.363810026.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.081010026.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10027.795610026.5370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10028.510210026.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.224810026.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10028.510210027.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10027.795610025.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.650210026.9490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10024.934610026.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.221010026.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.934610025.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.650210027.7740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10026.363810025.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10028.512010025.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029136

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
STTYIMSDIYISRG-WDSKDSINSA-N

> <FORMULA>
C8H16N2O4

> <MOLECULAR_WEIGHT>
204.226

> <EXACT_MASS>
204.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.474775198393687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-3.539021996883125

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.897586076075225

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6638055382452794

> <JCHEM_PKA_STRONGEST_BASIC>
8.514289874252595

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
48.333999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029136
     RDKit          3D
Valylserine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.6870    0.1493    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.6820    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.2430   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.2102   -0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1872   -0.5824   -1.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.6419    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.3409    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    0.2536   -0.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.6497    0.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9385   -0.5504    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3994   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    1.5092   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    1.7879   -1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.0148   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.0336    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.1314    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.2078    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -1.5022    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -0.7686   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -2.3205   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -1.0689    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.0697   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.4578   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.0536   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.3309   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    1.2568    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.1931    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.1128    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -1.7380   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    3.0097   -0.2837 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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
  5 24  1  0
  8 25  1  0
  9 26  1  1
 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    8715.8798716.202   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8717.2188716.971   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8718.5528716.202   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8719.8868716.971   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8721.2208716.202   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8719.8868718.511   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8718.5528714.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8714.5478716.971   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8713.2118716.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8711.8798716.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8713.2118714.662   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8714.5478718.511   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0    8715.8798714.662   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8719.8898713.890   0.000  0.00  0.00           O+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3   14                                                       
CONECT    8    1    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    1                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0029136
HETATM    1  C1  UNL     1      -2.687   0.149   1.529  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.323  -0.682   0.319  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.527  -1.243  -0.363  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.538   0.210  -0.630  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.187  -0.582  -1.790  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.307   0.642   0.104  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.382   1.341   1.142  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.954   0.254  -0.385  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.168   0.650   0.294  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.938  -0.550   0.779  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.312  -1.399  -0.252  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.999   1.509  -0.606  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.608   1.788  -1.768  1.00  0.00           O  
HETATM   14  O4  UNL     1       4.215   2.015  -0.176  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.931   0.034   2.314  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.685  -0.131   1.930  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.716   1.208   1.232  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.683  -1.502   0.676  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.619  -0.769  -1.382  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.368  -2.320  -0.568  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.477  -1.069   0.200  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.161   1.070  -0.901  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.702  -1.458  -1.507  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.581  -0.054  -2.449  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.046  -0.331  -1.251  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.911   1.257   1.184  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.823  -0.193   1.324  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.278  -1.113   1.458  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.228  -1.738  -0.171  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.390   3.010  -0.284  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5    6   22
CONECT    5   23   24
CONECT    6    7    7    8
CONECT    8    9   25
CONECT    9   10   12   26
CONECT   10   11   27   28
CONECT   11   29
CONECT   12   13   13   14
CONECT   14   30
END

HMDB0029136
     RDKit          3D
Valylserine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.6870    0.1493    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -0.6820    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.2430   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.2102   -0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1872   -0.5824   -1.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.6419    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.3409    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    0.2536   -0.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.6497    0.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9385   -0.5504    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.3994   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    1.5092   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    1.7879   -1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.0148   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.0336    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.1314    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.2078    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -1.5022    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -0.7686   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -2.3205   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -1.0689    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.0697   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.4578   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.0536   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.3309   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    1.2568    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.1931    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.1128    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -1.7380   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    3.0097   -0.2837 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 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
  5 24  1  0
  8 25  1  0
  9 26  1  1
 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-Val-L-ser	ChEBI
VS	ChEBI
L-Valyl-L-serine	HMDB
N-L-Valyl-L-serine	HMDB
N-Valylserine	HMDB
V-S Dipeptide	HMDB
VS Dipeptide	HMDB
Val-ser	HMDB
Valine serine dipeptide	HMDB
Valine-serine dipeptide	HMDB
Valyl-serine	HMDB
Valylserine	HMDB

Chemical Formula

C₈H₁₆N₂O₄

Average Molecular Weight

204.226

Monoisotopic Molecular Weight

204.111007003

IUPAC Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanoic acid

CAS Registry Number

13588-94-8

SMILES

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

InChI Identifier

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

InChI Key

STTYIMSDIYISRG-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
N-acyl-alpha amino acid or derivatives
Valine or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Beta-hydroxy acid
Fatty acyl
Fatty amide
Hydroxy acid
N-acyl-amine
Amino acid
Carboxylic acid salt
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary alcohol
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:75021 )

Ontology

Not Available

Feces (PMID: 27015276)

Source

Endogenous

Endogenous (HMDB: HMDB0029136)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	74.6 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.5	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	8.51	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	20.47 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]+	147.804	30932474
DeepCCS	[M-H]-	145.408	30932474
DeepCCS	[M-2H]-	178.5	30932474
DeepCCS	[M+Na]+	153.786	30932474

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. Predicted by Afia on May 17, 2022.	1.29 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3003 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.42 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	360.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	618.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	272.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	49.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.5 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	247.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	709.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	622.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	70.2 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	799.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	504.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	453.9 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	306.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valylserine	CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	2823.0	Standard polar	33892256
Valylserine	CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	1709.0	Standard non polar	33892256
Valylserine	CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	1830.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valylserine,1TMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1798.2	Semi standard non polar	33892256
Valylserine,1TMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1795.7	Semi standard non polar	33892256
Valylserine,1TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O	1824.5	Semi standard non polar	33892256
Valylserine,1TMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1773.1	Semi standard non polar	33892256
Valylserine,2TMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1816.5	Semi standard non polar	33892256
Valylserine,2TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1864.2	Semi standard non polar	33892256
Valylserine,2TMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1822.7	Semi standard non polar	33892256
Valylserine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1873.9	Semi standard non polar	33892256
Valylserine,2TMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1781.3	Semi standard non polar	33892256
Valylserine,2TMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1987.4	Semi standard non polar	33892256
Valylserine,2TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1840.6	Semi standard non polar	33892256
Valylserine,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1898.9	Semi standard non polar	33892256
Valylserine,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1883.1	Standard non polar	33892256
Valylserine,3TMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1849.2	Semi standard non polar	33892256
Valylserine,3TMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1938.5	Standard non polar	33892256
Valylserine,3TMS,isomer #3	CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2014.5	Semi standard non polar	33892256
Valylserine,3TMS,isomer #3	CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1954.2	Standard non polar	33892256
Valylserine,3TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1888.0	Semi standard non polar	33892256
Valylserine,3TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1909.4	Standard non polar	33892256
Valylserine,3TMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2002.3	Semi standard non polar	33892256
Valylserine,3TMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1930.5	Standard non polar	33892256
Valylserine,3TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1848.9	Semi standard non polar	33892256
Valylserine,3TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1885.1	Standard non polar	33892256
Valylserine,3TMS,isomer #7	CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1970.5	Semi standard non polar	33892256
Valylserine,3TMS,isomer #7	CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1982.4	Standard non polar	33892256
Valylserine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2008.8	Semi standard non polar	33892256
Valylserine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2020.0	Standard non polar	33892256
Valylserine,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1901.6	Semi standard non polar	33892256
Valylserine,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1948.4	Standard non polar	33892256
Valylserine,4TMS,isomer #3	CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2047.6	Semi standard non polar	33892256
Valylserine,4TMS,isomer #3	CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2058.2	Standard non polar	33892256
Valylserine,4TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2017.3	Semi standard non polar	33892256
Valylserine,4TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2044.5	Standard non polar	33892256
Valylserine,5TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2106.7	Semi standard non polar	33892256
Valylserine,5TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2111.5	Standard non polar	33892256
Valylserine,1TBDMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2040.4	Semi standard non polar	33892256
Valylserine,1TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2048.6	Semi standard non polar	33892256
Valylserine,1TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2067.0	Semi standard non polar	33892256
Valylserine,1TBDMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2014.4	Semi standard non polar	33892256
Valylserine,2TBDMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2258.1	Semi standard non polar	33892256
Valylserine,2TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2299.7	Semi standard non polar	33892256
Valylserine,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2286.8	Semi standard non polar	33892256
Valylserine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2309.1	Semi standard non polar	33892256
Valylserine,2TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2240.8	Semi standard non polar	33892256
Valylserine,2TBDMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2455.7	Semi standard non polar	33892256
Valylserine,2TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2301.8	Semi standard non polar	33892256
Valylserine,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2517.9	Semi standard non polar	33892256
Valylserine,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2458.3	Standard non polar	33892256
Valylserine,3TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2489.0	Semi standard non polar	33892256
Valylserine,3TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2532.8	Standard non polar	33892256
Valylserine,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.2	Semi standard non polar	33892256
Valylserine,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2498.4	Standard non polar	33892256
Valylserine,3TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2551.9	Semi standard non polar	33892256
Valylserine,3TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2461.4	Standard non polar	33892256
Valylserine,3TBDMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2686.3	Semi standard non polar	33892256
Valylserine,3TBDMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2485.6	Standard non polar	33892256
Valylserine,3TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2524.3	Semi standard non polar	33892256
Valylserine,3TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2464.9	Standard non polar	33892256
Valylserine,3TBDMS,isomer #7	CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.1	Semi standard non polar	33892256
Valylserine,3TBDMS,isomer #7	CC(C)[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2526.6	Standard non polar	33892256
Valylserine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)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	2901.5	Semi standard non polar	33892256
Valylserine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)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	2718.7	Standard non polar	33892256
Valylserine,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2752.7	Semi standard non polar	33892256
Valylserine,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2683.0	Standard non polar	33892256
Valylserine,4TBDMS,isomer #3	CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)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	2900.6	Semi standard non polar	33892256
Valylserine,4TBDMS,isomer #3	CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)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	2746.6	Standard non polar	33892256
Valylserine,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CO)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	2871.4	Semi standard non polar	33892256
Valylserine,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CO)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	2758.0	Standard non polar	33892256
Valylserine,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.2	Semi standard non polar	33892256
Valylserine,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valylserine 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 - Valylserine 10V, Positive-QTOF	splash10-0a4i-7940000000-57e538f083f8e9a5f351	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylserine 20V, Positive-QTOF	splash10-05fr-9100000000-d3a4bdeead73e9c2f5ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylserine 40V, Positive-QTOF	splash10-0ab9-9000000000-0f404229a2b1d7772eb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylserine 10V, Negative-QTOF	splash10-0f79-3960000000-d9af4f26c49cbc582f13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylserine 20V, Negative-QTOF	splash10-00di-9400000000-e5910b3067aac254d445	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylserine 40V, Negative-QTOF	splash10-0006-9000000000-2362dc677d80c33cc7aa	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

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

Associated Disorders and Diseases

Disease References

Colorectal cancer

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

FDB112137

KNApSAcK ID

Not Available

Chemspider ID

5360764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6992639

PDB ID

Not Available

ChEBI ID

75021

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 Valylserine (HMDB0029136)

MOL for HMDB0029136 (Valylserine)

3D MOL for HMDB0029136 (Valylserine)

3D SDF for HMDB0029136 (Valylserine)

3D-SDF for HMDB0029136 (Valylserine)

PDB for HMDB0029136 (Valylserine)

3D PDB for HMDB0029136 (Valylserine)

SMILES for HMDB0029136 (Valylserine)

INCHI for HMDB0029136 (Valylserine)

Structure for HMDB0029136 (Valylserine)

3D Structure for HMDB0029136 (Valylserine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra