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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:29 UTC

Update Date

2021-09-14 15:45:26 UTC

HMDB ID

HMDB0028788

Secondary Accession Numbers

HMDB28788

Metabolite Identification

Common Name

Cysteinyl-Valine

Description

Cysteinyl-Valine is a dipeptide composed of cysteine and valine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028788
     RDKit          3D
Cysteinyl-Valine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.3088    0.5021   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    0.8326    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.3637    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.0457    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.3308   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.7094   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.8993   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -0.5029   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.7462   -2.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.2510   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.1882    0.4853 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.4464    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.9382    2.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    0.2749    3.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.5766   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    1.0750   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    0.6470   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.9123    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.6799    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    0.3429    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.0397    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -1.0252    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.3018   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    0.3004   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -2.3834   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.1650   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -0.2372   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.1497    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    2.3958   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -0.6117    3.5586 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  0
  5 23  1  0
  8 24  1  0
  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

  Mrv1652304062013342D          

 14 13  0  0  0  0            999 V2000
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C(N)CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3S/c1-4(2)6(8(12)13)10-7(11)5(9)3-14/h4-6,14H,3,9H2,1-2H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
OELDIVRKHTYFNG-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3S

> <MOLECULAR_WEIGHT>
220.289

> <EXACT_MASS>
220.088163078

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.537782601830475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.4432068604122765

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981211262622972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8129570019792394

> <JCHEM_PKA_STRONGEST_BASIC>
8.07497688556176

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
54.516600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028788
     RDKit          3D
Cysteinyl-Valine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.3088    0.5021   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    0.8326    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.3637    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.0457    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.3308   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.7094   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.8993   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -0.5029   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.7462   -2.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.2510   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.1882    0.4853 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.4464    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.9382    2.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    0.2749    3.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.5766   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    1.0750   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    0.6470   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.9123    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.6799    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    0.3429    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.0397    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -1.0252    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.3018   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    0.3004   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -2.3834   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.1650   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -0.2372   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.1497    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    2.3958   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -0.6117    3.5586 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  0
  5 23  1  0
  8 24  1  0
  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       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.620  -5.335   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       0.000  -2.667   0.000  0.00  0.00           S+0
HETATM   11  N   UNK     0       1.540  -5.335   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028788
HETATM    1  C1  UNL     1      -2.309   0.502  -1.222  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.019   0.833   0.248  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.227   0.364   1.033  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.827   0.046   0.744  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.371   0.331  -0.007  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.027  -0.709  -0.712  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.558  -1.899  -0.684  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.260  -0.503  -1.504  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.656  -1.746  -2.186  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.436  -0.251  -0.548  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.207   1.188   0.485  1.00  0.00           S  
HETATM   12  C8  UNL     1      -0.603   0.446   2.155  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.513   0.938   2.464  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.613   0.275   3.099  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.093  -0.577  -1.364  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.620   1.075  -1.850  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.374   0.647  -1.462  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.924   1.912   0.404  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.055  -0.680   1.394  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.105   0.343   0.389  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.455   1.040   1.882  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.118  -1.025   0.680  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.732   1.302  -0.018  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.184   0.300  -2.245  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.034  -2.383  -1.443  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.855  -2.165  -2.700  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.379  -0.237  -1.133  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.460  -1.150   0.111  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.329   2.396  -0.180  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.661  -0.612   3.559  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

HMDB0028788
     RDKit          3D
Cysteinyl-Valine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.3088    0.5021   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    0.8326    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.3637    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.0457    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.3308   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.7094   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.8993   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -0.5029   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.7462   -2.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.2510   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.1882    0.4853 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.4464    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.9382    2.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    0.2749    3.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.5766   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    1.0750   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    0.6470   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.9123    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.6799    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    0.3429    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.0397    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -1.0252    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.3018   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    0.3004   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -2.3834   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.1650   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -0.2372   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -1.1497    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    2.3958   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -0.6117    3.5586 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  0
  5 23  1  0
  8 24  1  0
  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
C-V Dipeptide	HMDB
CV Dipeptide	HMDB
Cys-val	HMDB
Cysteine valine dipeptide	HMDB
Cysteine-valine dipeptide	HMDB
Cysteinylvaline	HMDB
L-Cysteinyl-L-valine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-methylbutanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-methylbutanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-methylbutanoic acid	HMDB

Chemical Formula

C₈H₁₆N₂O₃S

Average Molecular Weight

220.289

Monoisotopic Molecular Weight

220.088163078

IUPAC Name

2-(2-amino-3-sulfanylpropanamido)-3-methylbutanoic acid

Traditional Name

2-(2-amino-3-sulfanylpropanamido)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(N)CS)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O3S/c1-4(2)6(8(12)13)10-7(11)5(9)3-14/h4-6,14H,3,9H2,1-2H3,(H,10,11)(H,12,13)

InChI Key

OELDIVRKHTYFNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Alkylthiol
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organosulfur compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028788)

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	-2.44	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.49 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.52 m³·mol⁻¹	ChemAxon
Polarizability	22.54 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
DarkChem	[M+H]+	150.596	31661259
DarkChem	[M-H]-	146.005	31661259
DeepCCS	[M+H]+	147.21	30932474
DeepCCS	[M-H]-	143.382	30932474
DeepCCS	[M-2H]-	180.751	30932474
DeepCCS	[M+Na]+	156.289	30932474
AllCCS	[M+H]+	148.9	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	152.9	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	150.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Valine	CC(C)C(NC(=O)C(N)CS)C(O)=O	2899.4	Standard polar	33892256
Cysteinyl-Valine	CC(C)C(NC(=O)C(N)CS)C(O)=O	1723.4	Standard non polar	33892256
Cysteinyl-Valine	CC(C)C(NC(=O)C(N)CS)C(O)=O	1972.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Valine,1TMS,isomer #1	CC(C)C(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	1871.8	Semi standard non polar	33892256
Cysteinyl-Valine,1TMS,isomer #2	CC(C)C(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	2010.5	Semi standard non polar	33892256
Cysteinyl-Valine,1TMS,isomer #3	CC(C)C(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O	1924.4	Semi standard non polar	33892256
Cysteinyl-Valine,1TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	1881.1	Semi standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #1	CC(C)C(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2031.7	Semi standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #1	CC(C)C(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1938.7	Standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #2	CC(C)C(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1943.8	Semi standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #2	CC(C)C(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1869.9	Standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	1876.7	Semi standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	1779.6	Standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #4	CC(C)C(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2061.7	Semi standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #4	CC(C)C(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	1995.3	Standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	1999.2	Semi standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	1967.2	Standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1984.5	Semi standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1846.4	Standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #7	CC(C)C(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2105.2	Semi standard non polar	33892256
Cysteinyl-Valine,2TMS,isomer #7	CC(C)C(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1960.7	Standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #1	CC(C)C(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2066.5	Semi standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #1	CC(C)C(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2039.2	Standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2026.6	Semi standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2046.3	Standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1991.2	Semi standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1963.4	Standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #4	CC(C)C(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2090.7	Semi standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #4	CC(C)C(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2066.7	Standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2090.7	Semi standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2070.2	Standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #6	CC(C)C(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2210.2	Semi standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #6	CC(C)C(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2146.4	Standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2107.4	Semi standard non polar	33892256
Cysteinyl-Valine,3TMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2062.4	Standard non polar	33892256
Cysteinyl-Valine,4TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2099.4	Semi standard non polar	33892256
Cysteinyl-Valine,4TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2132.2	Standard non polar	33892256
Cysteinyl-Valine,4TMS,isomer #2	CC(C)C(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2180.9	Semi standard non polar	33892256
Cysteinyl-Valine,4TMS,isomer #2	CC(C)C(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2195.3	Standard non polar	33892256
Cysteinyl-Valine,4TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2130.8	Semi standard non polar	33892256
Cysteinyl-Valine,4TMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2179.6	Standard non polar	33892256
Cysteinyl-Valine,4TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2234.9	Semi standard non polar	33892256
Cysteinyl-Valine,4TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2229.6	Standard non polar	33892256
Cysteinyl-Valine,5TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2246.4	Semi standard non polar	33892256
Cysteinyl-Valine,5TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2291.9	Standard non polar	33892256
Cysteinyl-Valine,1TBDMS,isomer #1	CC(C)C(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2125.1	Semi standard non polar	33892256
Cysteinyl-Valine,1TBDMS,isomer #2	CC(C)C(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2263.5	Semi standard non polar	33892256
Cysteinyl-Valine,1TBDMS,isomer #3	CC(C)C(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O	2171.8	Semi standard non polar	33892256
Cysteinyl-Valine,1TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2116.5	Semi standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #1	CC(C)C(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2487.6	Semi standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #1	CC(C)C(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2395.8	Standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #2	CC(C)C(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2396.5	Semi standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #2	CC(C)C(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2307.5	Standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2343.8	Semi standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2213.9	Standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #4	CC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2526.7	Semi standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #4	CC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2423.0	Standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2483.4	Semi standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2387.0	Standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2431.4	Semi standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #6	CC(C)C(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2275.8	Standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #7	CC(C)C(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2545.5	Semi standard non polar	33892256
Cysteinyl-Valine,2TBDMS,isomer #7	CC(C)C(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2378.3	Standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #1	CC(C)C(NC(=O)C(CS[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	2730.7	Semi standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #1	CC(C)C(NC(=O)C(CS[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	2649.7	Standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.6	Semi standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #2	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2633.9	Standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2645.4	Semi standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2572.3	Standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #4	CC(C)C(NC(=O)C(CS)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	2730.6	Semi standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #4	CC(C)C(NC(=O)C(CS)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	2669.5	Standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2761.5	Semi standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #5	CC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2645.5	Standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #6	CC(C)C(NC(=O)C(CS[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	2879.2	Semi standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #6	CC(C)C(NC(=O)C(CS[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	2723.1	Standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.9	Semi standard non polar	33892256
Cysteinyl-Valine,3TBDMS,isomer #7	CC(C)C(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.0	Standard non polar	33892256
Cysteinyl-Valine,4TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2954.7	Semi standard non polar	33892256
Cysteinyl-Valine,4TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2869.0	Standard non polar	33892256
Cysteinyl-Valine,4TBDMS,isomer #2	CC(C)C(NC(=O)C(CS[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	3084.9	Semi standard non polar	33892256
Cysteinyl-Valine,4TBDMS,isomer #2	CC(C)C(NC(=O)C(CS[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	2933.3	Standard non polar	33892256
Cysteinyl-Valine,4TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.7	Semi standard non polar	33892256
Cysteinyl-Valine,4TBDMS,isomer #3	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2931.6	Standard non polar	33892256
Cysteinyl-Valine,4TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(CS[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	3108.8	Semi standard non polar	33892256
Cysteinyl-Valine,4TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(CS[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	2927.7	Standard non polar	33892256
Cysteinyl-Valine,5TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[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	3321.5	Semi standard non polar	33892256
Cysteinyl-Valine,5TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[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	3156.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Valine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-9400000000-667c26226cf853d307ab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Valine GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9210000000-0597f69954bdb18e4618	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Valine 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 - Cysteinyl-Valine 10V, Positive-QTOF	splash10-0fi0-6890000000-c544e531be5dd90f685d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 20V, Positive-QTOF	splash10-004i-9100000000-1bab1cb3d436ebf5c5bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 40V, Positive-QTOF	splash10-0adl-9000000000-14b4ac4aad357fa89032	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 10V, Negative-QTOF	splash10-014i-2890000000-428c04fa8d81b76f38a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 20V, Negative-QTOF	splash10-014i-4930000000-d3de1e500150c2da65f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 40V, Negative-QTOF	splash10-0fza-9300000000-2e30027a6e32b66ef39f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 10V, Positive-QTOF	splash10-00di-2590000000-43f6d5d5778c92e8ebc5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 20V, Positive-QTOF	splash10-004i-9800000000-4e4fd4a4b56ff71fd94b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 40V, Positive-QTOF	splash10-056r-9000000000-b3e5564c855da74335ec	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 10V, Negative-QTOF	splash10-014i-0290000000-1d514eb13eef666b827e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 20V, Negative-QTOF	splash10-014i-2900000000-eb567189308b5dee6900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Valine 40V, Negative-QTOF	splash10-053r-9000000000-23bab174570fc091e479	2021-10-12	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

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

FDB111837

KNApSAcK ID

Not Available

Chemspider ID

14685302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20032849

PDB ID

Not Available

ChEBI ID

174119

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 Cysteinyl-Valine (HMDB0028788)

MOL for HMDB0028788 (Cysteinyl-Valine)

3D MOL for HMDB0028788 (Cysteinyl-Valine)

3D SDF for HMDB0028788 (Cysteinyl-Valine)

3D-SDF for HMDB0028788 (Cysteinyl-Valine)

PDB for HMDB0028788 (Cysteinyl-Valine)

3D PDB for HMDB0028788 (Cysteinyl-Valine)

SMILES for HMDB0028788 (Cysteinyl-Valine)

INCHI for HMDB0028788 (Cysteinyl-Valine)

Structure for HMDB0028788 (Cysteinyl-Valine)

3D Structure for HMDB0028788 (Cysteinyl-Valine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra