Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:47 UTC

Update Date

2021-09-14 15:45:32 UTC

HMDB ID

HMDB0029124

Secondary Accession Numbers

HMDB29124

Metabolite Identification

Common Name

Valylcysteine

Description

Valylcysteine is a dipeptide composed of valine and cysteine. 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

HMDB0029124
     RDKit          3D
Valylcysteine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.7940    0.6685   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.1267   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.5585   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.9010    0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9980   -1.2762    1.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -0.4152    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.3219    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.0141   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.4634    0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3708   -0.3783   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.1052    0.1130 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.8405   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    2.4112   -0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    2.5053   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.0884   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.5204   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.1325   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.9544    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -1.5437   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -0.7337    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    0.0683   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -1.8164   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.3935    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -1.9660    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.0817   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    0.4586    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.3538   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.0023   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -2.6652   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    3.4653    0.1646 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

  Mrv1652304062014242D          

 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 S   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>
HMDB0029124

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3S/c1-4(2)6(9)7(11)10-5(3-14)8(12)13/h4-6,14H,3,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
WPSXZFTVLIAPCN-WDSKDSINSA-N

> <FORMULA>
C8H16N2O3S

> <MOLECULAR_WEIGHT>
220.29

> <EXACT_MASS>
220.088163557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.458439738320273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.443741453326792

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.061887555452925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8049133082497844

> <JCHEM_PKA_STRONGEST_BASIC>
8.50192589225126

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
54.5166

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029124
     RDKit          3D
Valylcysteine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.7940    0.6685   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.1267   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.5585   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.9010    0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9980   -1.2762    1.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -0.4152    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.3219    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.0141   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.4634    0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3708   -0.3783   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.1052    0.1130 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.8405   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    2.4112   -0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    2.5053   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.0884   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.5204   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.1325   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.9544    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -1.5437   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -0.7337    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    0.0683   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -1.8164   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.3935    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -1.9660    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.0817   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    0.4586    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.3538   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.0023   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -2.6652   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    3.4653    0.1646 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  S   UNK     0    8719.8898713.890   0.000  0.00  0.00           S+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    HMDB0029124
HETATM    1  C1  UNL     1      -1.794   0.669  -1.469  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.245   0.127  -0.160  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.593  -0.559  -0.385  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.340  -0.901   0.463  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.998  -1.276   1.729  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.002  -0.415   0.808  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.383  -0.322   2.021  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.965  -0.014  -0.152  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.273   0.463   0.153  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.371  -0.378  -0.475  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.283  -2.105   0.113  1.00  0.00           S  
HETATM   12  C8  UNL     1       2.422   1.841  -0.339  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.485   2.411  -0.920  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.610   2.505  -0.154  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.465  -0.088  -2.197  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.074   1.520  -1.390  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.708   1.133  -1.948  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.399   0.954   0.544  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.450  -1.544  -0.891  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.059  -0.734   0.593  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.206   0.068  -1.070  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.291  -1.816  -0.166  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.391  -0.393   2.124  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.737  -1.966   1.551  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.683  -0.082  -1.153  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.382   0.459   1.273  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.336  -0.354  -1.561  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.365  -0.002  -0.159  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.582  -2.665  -0.033  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.614   3.465   0.165  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

HMDB0029124
     RDKit          3D
Valylcysteine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.7940    0.6685   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.1267   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.5585   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.9010    0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9980   -1.2762    1.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -0.4152    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.3219    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.0141   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.4634    0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3708   -0.3783   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.1052    0.1130 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.8405   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    2.4112   -0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    2.5053   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.0884   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.5204   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.1325   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.9544    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -1.5437   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -0.7337    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    0.0683   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -1.8164   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.3935    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -1.9660    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.0817   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    0.4586    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.3538   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.0023   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -2.6652   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    3.4653    0.1646 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-cys	HMDB
L-Valyl-L-cysteine	HMDB
N-L-Valyl-L-cysteine	HMDB
N-Valylcysteine	HMDB
V-C Dipeptide	HMDB
VC Dipeptide	HMDB
Val-cys	HMDB
Valine cysteine dipeptide	HMDB
Valine-cysteine dipeptide	HMDB
Valyl-cysteine	HMDB
Valylcysteine	HMDB

Chemical Formula

C₈H₁₆N₂O₃S

Average Molecular Weight

220.29

Monoisotopic Molecular Weight

220.088163557

IUPAC Name

(2R)-2-[(2S)-2-amino-3-methylbutanamido]-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-[(2S)-2-amino-3-methylbutanamido]-3-sulfanylpropanoic acid

CAS Registry Number

160070-15-5

SMILES

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

InChI Identifier

InChI=1S/C8H16N2O3S/c1-4(2)6(9)7(11)10-5(3-14)8(12)13/h4-6,14H,3,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029124)

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	3.52 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	8.5	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	22.46 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]+	151.236	30932474
DeepCCS	[M-H]-	148.845	30932474
DeepCCS	[M-2H]-	181.882	30932474
DeepCCS	[M+Na]+	157.297	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valylcysteine	CC(C)[C@H](N)C(=O)N[C@@H](CS)C(O)=O	3006.7	Standard polar	33892256
Valylcysteine	CC(C)[C@H](N)C(=O)N[C@@H](CS)C(O)=O	1787.5	Standard non polar	33892256
Valylcysteine	CC(C)[C@H](N)C(=O)N[C@@H](CS)C(O)=O	1964.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valylcysteine,1TMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	1889.3	Semi standard non polar	33892256
Valylcysteine,1TMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2006.7	Semi standard non polar	33892256
Valylcysteine,1TMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	1928.5	Semi standard non polar	33892256
Valylcysteine,1TMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	1886.8	Semi standard non polar	33892256
Valylcysteine,2TMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2024.3	Semi standard non polar	33892256
Valylcysteine,2TMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1979.7	Standard non polar	33892256
Valylcysteine,2TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	1959.1	Semi standard non polar	33892256
Valylcysteine,2TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	1891.3	Standard non polar	33892256
Valylcysteine,2TMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1875.1	Semi standard non polar	33892256
Valylcysteine,2TMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1943.1	Standard non polar	33892256
Valylcysteine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2045.4	Semi standard non polar	33892256
Valylcysteine,2TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2037.6	Standard non polar	33892256
Valylcysteine,2TMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2001.6	Semi standard non polar	33892256
Valylcysteine,2TMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2041.9	Standard non polar	33892256
Valylcysteine,2TMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2089.9	Semi standard non polar	33892256
Valylcysteine,2TMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1913.3	Standard non polar	33892256
Valylcysteine,2TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	1949.9	Semi standard non polar	33892256
Valylcysteine,2TMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	1906.4	Standard non polar	33892256
Valylcysteine,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2081.4	Semi standard non polar	33892256
Valylcysteine,3TMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2042.9	Standard non polar	33892256
Valylcysteine,3TMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2015.9	Semi standard non polar	33892256
Valylcysteine,3TMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2120.9	Standard non polar	33892256
Valylcysteine,3TMS,isomer #3	CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2076.9	Semi standard non polar	33892256
Valylcysteine,3TMS,isomer #3	CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2033.4	Standard non polar	33892256
Valylcysteine,3TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1926.2	Semi standard non polar	33892256
Valylcysteine,3TMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2012.9	Standard non polar	33892256
Valylcysteine,3TMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2184.8	Semi standard non polar	33892256
Valylcysteine,3TMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2141.5	Standard non polar	33892256
Valylcysteine,3TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2043.2	Semi standard non polar	33892256
Valylcysteine,3TMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2089.9	Standard non polar	33892256
Valylcysteine,3TMS,isomer #7	CC(C)[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2083.0	Semi standard non polar	33892256
Valylcysteine,3TMS,isomer #7	CC(C)[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2072.7	Standard non polar	33892256
Valylcysteine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2179.0	Semi standard non polar	33892256
Valylcysteine,4TMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2187.4	Standard non polar	33892256
Valylcysteine,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2060.4	Semi standard non polar	33892256
Valylcysteine,4TMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2125.9	Standard non polar	33892256
Valylcysteine,4TMS,isomer #3	CC(C)[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2121.8	Semi standard non polar	33892256
Valylcysteine,4TMS,isomer #3	CC(C)[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2187.5	Standard non polar	33892256
Valylcysteine,4TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2212.1	Semi standard non polar	33892256
Valylcysteine,4TMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2254.3	Standard non polar	33892256
Valylcysteine,5TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2264.8	Semi standard non polar	33892256
Valylcysteine,5TMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2294.8	Standard non polar	33892256
Valylcysteine,1TBDMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2145.8	Semi standard non polar	33892256
Valylcysteine,1TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2243.1	Semi standard non polar	33892256
Valylcysteine,1TBDMS,isomer #3	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2173.8	Semi standard non polar	33892256
Valylcysteine,1TBDMS,isomer #4	CC(C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2137.6	Semi standard non polar	33892256
Valylcysteine,2TBDMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2488.9	Semi standard non polar	33892256
Valylcysteine,2TBDMS,isomer #1	CC(C)[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2424.4	Standard non polar	33892256
Valylcysteine,2TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2400.7	Semi standard non polar	33892256
Valylcysteine,2TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2324.9	Standard non polar	33892256
Valylcysteine,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2356.0	Semi standard non polar	33892256
Valylcysteine,2TBDMS,isomer #3	CC(C)[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2398.1	Standard non polar	33892256
Valylcysteine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2514.4	Semi standard non polar	33892256
Valylcysteine,2TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2447.3	Standard non polar	33892256
Valylcysteine,2TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2483.1	Semi standard non polar	33892256
Valylcysteine,2TBDMS,isomer #5	CC(C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2473.6	Standard non polar	33892256
Valylcysteine,2TBDMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2558.4	Semi standard non polar	33892256
Valylcysteine,2TBDMS,isomer #6	CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2329.4	Standard non polar	33892256
Valylcysteine,2TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2414.2	Semi standard non polar	33892256
Valylcysteine,2TBDMS,isomer #7	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2349.2	Standard non polar	33892256
Valylcysteine,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2739.3	Semi standard non polar	33892256
Valylcysteine,3TBDMS,isomer #1	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2651.0	Standard non polar	33892256
Valylcysteine,3TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2690.8	Semi standard non polar	33892256
Valylcysteine,3TBDMS,isomer #2	CC(C)[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2737.3	Standard non polar	33892256
Valylcysteine,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)N[C@@H](CS)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	2767.6	Semi standard non polar	33892256
Valylcysteine,3TBDMS,isomer #3	CC(C)[C@@H](C(=O)N[C@@H](CS)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	2619.9	Standard non polar	33892256
Valylcysteine,3TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2614.9	Semi standard non polar	33892256
Valylcysteine,3TBDMS,isomer #4	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2631.3	Standard non polar	33892256
Valylcysteine,3TBDMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CS[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	2893.7	Semi standard non polar	33892256
Valylcysteine,3TBDMS,isomer #5	CC(C)[C@@H](C(=O)N[C@@H](CS[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	2710.2	Standard non polar	33892256
Valylcysteine,3TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2748.7	Semi standard non polar	33892256
Valylcysteine,3TBDMS,isomer #6	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2670.7	Standard non polar	33892256
Valylcysteine,3TBDMS,isomer #7	CC(C)[C@@H](C(=O)N([C@@H](CS)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	2763.9	Semi standard non polar	33892256
Valylcysteine,3TBDMS,isomer #7	CC(C)[C@@H](C(=O)N([C@@H](CS)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	2676.6	Standard non polar	33892256
Valylcysteine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CS[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	3103.1	Semi standard non polar	33892256
Valylcysteine,4TBDMS,isomer #1	CC(C)[C@@H](C(=O)N[C@@H](CS[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	2903.5	Standard non polar	33892256
Valylcysteine,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.0	Semi standard non polar	33892256
Valylcysteine,4TBDMS,isomer #2	CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2868.6	Standard non polar	33892256
Valylcysteine,4TBDMS,isomer #3	CC(C)[C@@H](C(=O)N([C@@H](CS)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	2987.9	Semi standard non polar	33892256
Valylcysteine,4TBDMS,isomer #3	CC(C)[C@@H](C(=O)N([C@@H](CS)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	2946.7	Standard non polar	33892256
Valylcysteine,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CS[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	3095.5	Semi standard non polar	33892256
Valylcysteine,4TBDMS,isomer #4	CC(C)[C@@H](C(=O)N([C@@H](CS[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	2952.4	Standard non polar	33892256
Valylcysteine,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CS[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	3329.1	Semi standard non polar	33892256
Valylcysteine,5TBDMS,isomer #1	CC(C)[C@@H](C(=O)N([C@@H](CS[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	3159.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valylcysteine 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 - Valylcysteine 10V, Positive-QTOF	splash10-00di-3690000000-f9383a8f4b5322e81567	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylcysteine 20V, Positive-QTOF	splash10-05fr-9400000000-f1caad2eaab1afcbf8d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylcysteine 40V, Positive-QTOF	splash10-05i0-9100000000-8da766afb6463e37629a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylcysteine 10V, Negative-QTOF	splash10-00kr-3980000000-b15b10c4e6338354a18b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylcysteine 20V, Negative-QTOF	splash10-0089-9400000000-5a68a8aa649b8f5f8435	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylcysteine 40V, Negative-QTOF	splash10-0089-9000000000-a920e1e99e39095451b2	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

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

FDB112126

KNApSAcK ID

Not Available

Chemspider ID

8596449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10421020

PDB ID

Not Available

ChEBI ID

157905

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 Valylcysteine (HMDB0029124)

MOL for HMDB0029124 (Valylcysteine)

3D MOL for HMDB0029124 (Valylcysteine)

3D SDF for HMDB0029124 (Valylcysteine)

3D-SDF for HMDB0029124 (Valylcysteine)

PDB for HMDB0029124 (Valylcysteine)

3D PDB for HMDB0029124 (Valylcysteine)

SMILES for HMDB0029124 (Valylcysteine)

INCHI for HMDB0029124 (Valylcysteine)

Structure for HMDB0029124 (Valylcysteine)

3D Structure for HMDB0029124 (Valylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra