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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:48 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0029130

Secondary Accession Numbers

HMDB29130

Metabolite Identification

Common Name

Valylisoleucine

Description

Valylisoleucine is a dipeptide composed of valine and isoleucine. 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

HMDB0029130
     RDKit          3D
Valylisoleucine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.0123    0.8579   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    0.1913   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.3427    0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6457    0.7025    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -1.0876    0.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1193   -0.2315    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.0212    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -0.5215    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    0.9045    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9213    1.0011    1.8395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    0.4599   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.9462   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    1.4036   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.2737   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -2.3975   -1.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -3.2363   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    1.5670   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.1207   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.4650   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    0.9377   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.6553   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.1014    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    1.7414    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.5366    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.6601    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -1.4754    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.2177   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    1.9294    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.7876    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.1343    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.4505   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -1.6440   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.0609   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -1.1590    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.4438   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    2.4162   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.1217   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.9386    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  1
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
M  END

  Mrv1652304062014262D          

 16 15  0  0  0  0            999 V2000
10023.927210024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.644310024.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710024.1004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.073110024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.787610024.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.073110025.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810024.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.498410024.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.784910024.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.498410023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.213810025.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10023.927210023.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.358710023.2754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10026.074910022.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.791110023.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.642510022.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029130

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
PNVLWFYAPWAQMU-CIUDSAMLSA-N

> <FORMULA>
C11H22N2O3

> <MOLECULAR_WEIGHT>
230.308

> <EXACT_MASS>
230.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.274672436546883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.1608503005582844

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.903760062493987

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063134661728149

> <JCHEM_PKA_STRONGEST_BASIC>
8.514474542804956

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
60.3869

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029130
     RDKit          3D
Valylisoleucine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.0123    0.8579   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    0.1913   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.3427    0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6457    0.7025    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -1.0876    0.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1193   -0.2315    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.0212    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -0.5215    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    0.9045    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9213    1.0011    1.8395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    0.4599   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.9462   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    1.4036   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.2737   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -2.3975   -1.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -3.2363   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    1.5670   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.1207   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.4650   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    0.9377   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.6553   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.1014    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    1.7414    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.5366    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.6601    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -1.4754    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.2177   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    1.9294    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.7876    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.1343    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.4505   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -1.6440   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.0609   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -1.1590    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.4438   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    2.4162   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.1217   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.9386    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  1
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  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    8711.3318711.654   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8712.6698712.423   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8714.0038711.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8715.3368712.423   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8716.6708711.654   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8715.3368713.963   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8709.9998712.423   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8708.6648711.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8707.3328712.423   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8708.6648710.114   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8709.9998713.963   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8711.3318710.114   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8714.0038710.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8715.3408709.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8716.6778710.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8712.6668709.342   0.000  0.00  0.00           C+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029130
HETATM    1  C1  UNL     1      -4.012   0.858  -1.462  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.674   0.191  -1.257  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.536  -0.343   0.139  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.646   0.703   1.199  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.232  -1.088   0.271  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.119  -0.231   0.000  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.885   0.021   0.968  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.793  -0.521   2.090  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.038   0.904   0.697  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.921   1.001   1.840  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.797   0.460  -0.546  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.326  -0.946  -0.390  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.924   1.404  -0.868  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.195  -2.274  -0.624  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.274  -2.398  -1.456  1.00  0.00           O  
HETATM   16  O3  UNL     1      -2.166  -3.236  -0.545  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.920   1.567  -2.333  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.786   0.121  -1.742  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.332   1.465  -0.611  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.875   0.938  -1.486  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.616  -0.655  -1.957  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.360  -1.101   0.270  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.530   1.741   0.827  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.852   0.537   1.969  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.614   0.660   1.740  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.135  -1.475   1.325  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.047   0.218  -0.934  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.657   1.929   0.488  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.595   1.788   2.441  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.928   0.134   2.426  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.122   0.450  -1.425  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.516  -1.644  -0.680  1.00  0.00           H  
HETATM   33  H17 UNL     1       4.157  -1.061  -1.114  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.646  -1.159   0.648  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.162   1.444  -1.940  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.667   2.416  -0.540  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.872   1.122  -0.347  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.087  -3.939   0.190  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    5   22
CONECT    4   23   24   25
CONECT    5    6   14   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   11   28
CONECT   10   29   30
CONECT   11   12   13   31
CONECT   12   32   33   34
CONECT   13   35   36   37
CONECT   14   15   15   16
CONECT   16   38
END

HMDB0029130
     RDKit          3D
Valylisoleucine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.0123    0.8579   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    0.1913   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.3427    0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6457    0.7025    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -1.0876    0.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1193   -0.2315    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.0212    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -0.5215    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    0.9045    0.6972 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9213    1.0011    1.8395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    0.4599   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.9462   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    1.4036   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.2737   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -2.3975   -1.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -3.2363   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    1.5670   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.1207   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.4650   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    0.9377   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.6553   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.1014    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    1.7414    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.5366    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.6601    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -1.4754    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.2177   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    1.9294    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.7876    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.1343    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.4505   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -1.6440   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.0609   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -1.1590    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.4438   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    2.4162   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    1.1217   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.9386    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  1
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  1
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Val-L-ile	ChEBI
Valyl-isoleucine	ChEBI
VI	ChEBI
L-Valyl-L-isoleucine	HMDB
N-L-Valyl-L-isoleucine	HMDB
N-Valylisoleucine	HMDB
V-I dipeptide	HMDB
VI dipeptide	HMDB
Val-ile	HMDB
Valine isoleucine dipeptide	HMDB
Valine-isoleucine dipeptide	HMDB
Valylisoleucine	ChEBI

Chemical Formula

C₁₁H₂₂N₂O₃

Average Molecular Weight

230.308

Monoisotopic Molecular Weight

230.163042576

IUPAC Name

(2S,3S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylpentanoic acid

CAS Registry Number

20556-14-3

SMILES

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

InChI Identifier

InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:75012 )

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0029130)

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	-1.16	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.9 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.39 m³·mol⁻¹	ChemAxon
Polarizability	25.27 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]+	163.819	30932474
DeepCCS	[M-H]-	161.424	30932474
DeepCCS	[M-2H]-	194.308	30932474
DeepCCS	[M+Na]+	169.732	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	2778.3	Standard polar	33892256
Valylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	1822.3	Standard non polar	33892256
Valylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	1761.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valylisoleucine,1TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O[Si](C)(C)C	1797.7	Semi standard non polar	33892256
Valylisoleucine,1TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O	1831.3	Semi standard non polar	33892256
Valylisoleucine,1TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	1778.8	Semi standard non polar	33892256
Valylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	1878.9	Semi standard non polar	33892256
Valylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	1846.8	Standard non polar	33892256
Valylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	1791.2	Semi standard non polar	33892256
Valylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C	1887.2	Standard non polar	33892256
Valylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	1826.6	Semi standard non polar	33892256
Valylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	1851.5	Standard non polar	33892256
Valylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1989.3	Semi standard non polar	33892256
Valylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1882.3	Standard non polar	33892256
Valylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	1860.0	Semi standard non polar	33892256
Valylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C)C(C)C)[Si](C)(C)C	1910.7	Standard non polar	33892256
Valylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2001.5	Semi standard non polar	33892256
Valylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1983.8	Standard non polar	33892256
Valylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1981.5	Semi standard non polar	33892256
Valylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1999.3	Standard non polar	33892256
Valylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2045.0	Semi standard non polar	33892256
Valylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2070.8	Standard non polar	33892256
Valylisoleucine,1TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2030.6	Semi standard non polar	33892256
Valylisoleucine,1TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O	2056.1	Semi standard non polar	33892256
Valylisoleucine,1TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	1997.7	Semi standard non polar	33892256
Valylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2299.8	Semi standard non polar	33892256
Valylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2235.3	Standard non polar	33892256
Valylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	2239.6	Semi standard non polar	33892256
Valylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)C(C)C)[Si](C)(C)C(C)(C)C	2285.5	Standard non polar	33892256
Valylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2282.0	Semi standard non polar	33892256
Valylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2216.7	Standard non polar	33892256
Valylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2429.2	Semi standard non polar	33892256
Valylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2250.5	Standard non polar	33892256
Valylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2511.5	Semi standard non polar	33892256
Valylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2470.7	Standard non polar	33892256
Valylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](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	2665.6	Semi standard non polar	33892256
Valylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](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	2512.8	Standard non polar	33892256
Valylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](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	2638.9	Semi standard non polar	33892256
Valylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](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	2520.5	Standard non polar	33892256
Valylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](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	2918.5	Semi standard non polar	33892256
Valylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](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	2766.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valylisoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valylisoleucine 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 - Valylisoleucine 10V, Negative-QTOF	splash10-01t9-1390000000-87b5ab626478a3044f09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylisoleucine 20V, Negative-QTOF	splash10-001i-3900000000-df806cf0623e50b445e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylisoleucine 40V, Negative-QTOF	splash10-0a5a-9000000000-5d15054d956d795731fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylisoleucine 10V, Positive-QTOF	splash10-001i-2290000000-4a772e20afbb492b0e7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylisoleucine 20V, Positive-QTOF	splash10-00di-9510000000-15d5864f038f0338f47e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valylisoleucine 40V, Positive-QTOF	splash10-0a4i-9000000000-4f56d925b7943c3ee65f	2021-09-24	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	27275383	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

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

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112132

KNApSAcK ID

Not Available

Chemspider ID

5374098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010531

PDB ID

Not Available

ChEBI ID

75012

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

Yang S, Jia C, Zhu H, Han S: CYP1A1 Ile462Val polymorphism and cervical cancer: evidence from a meta-analysis. Tumour Biol. 2012 Dec;33(6):2265-72. doi: 10.1007/s13277-012-0488-y. Epub 2012 Sep 5. [PubMed:22948778 ]
Yeaman SJ, Cohen P, Watson DC, Dixon GH: The substrate specificity of adenosine 3':5'-cyclic monophosphate-dependent protein kinase of rabbit skeletal muscle. Biochem J. 1977 Feb 15;162(2):411-21. [PubMed:192223 ]
Hirsch-Behnam A, Delius H, de Villiers EM: A comparative sequence analysis of two human papillomavirus (HPV) types 2a and 57. Virus Res. 1990 Dec;18(1):81-97. [PubMed:1964523 ]

Showing metabocard for Valylisoleucine (HMDB0029130)

MOL for HMDB0029130 (Valylisoleucine)

3D MOL for HMDB0029130 (Valylisoleucine)

3D SDF for HMDB0029130 (Valylisoleucine)

3D-SDF for HMDB0029130 (Valylisoleucine)

PDB for HMDB0029130 (Valylisoleucine)

3D PDB for HMDB0029130 (Valylisoleucine)

SMILES for HMDB0029130 (Valylisoleucine)

INCHI for HMDB0029130 (Valylisoleucine)

Structure for HMDB0029130 (Valylisoleucine)

3D Structure for HMDB0029130 (Valylisoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra