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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:55 UTC

Update Date

2022-09-22 18:35:08 UTC

HMDB ID

HMDB0028900

Secondary Accession Numbers

HMDB28900

Metabolite Identification

Common Name

Isoleucyl-Alanine

Description

Isoleucyl-Alanine is a dipeptide composed of isoleucine and alanine. 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

HMDB0028900
     RDKit          3D
Isoleucyl-Alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.7400    1.8487   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    0.8886   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.2837    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.9611    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.3921    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.4114    1.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -0.9610    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -1.3059    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.1657   -0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.2822    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.3833   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    1.7310   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.4442   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    2.3433    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    2.5315   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.2437   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    2.3862    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.5911   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.4750   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -0.0408    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -0.7278   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.0500    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.5940    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -1.7974   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -3.3202    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -2.3818    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    0.1176   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.0484    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -0.3091   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.4453   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.1229   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    2.5730    1.0244 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 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
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END


  Mrv1652304062013502D          

 14 13  0  0  0  0            999 V2000
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   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
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028900

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(=O)NC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
RCFDOSNHHZGBOY-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.2508

> <EXACT_MASS>
202.131742452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54289773845222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-methylpentanamido)propanoic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-2.048056159999238

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.035649973420927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9638659172373902

> <JCHEM_PKA_STRONGEST_BASIC>
8.506638368705763

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
51.39130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-methylpentanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028900
     RDKit          3D
Isoleucyl-Alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.7400    1.8487   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    0.8886   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.2837    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.9611    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.3921    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.4114    1.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -0.9610    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -1.3059    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.1657   -0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.2822    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.3833   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    1.7310   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.4442   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    2.3433    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    2.5315   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.2437   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    2.3862    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.5911   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.4750   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -0.0408    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -0.7278   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.0500    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.5940    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -1.7974   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -3.3202    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -2.3818    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    0.1176   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.0484    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -0.3091   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.4453   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.1229   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    2.5730    1.0244 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 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
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  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      13.598   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.597   2.461   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028900
HETATM    1  C1  UNL     1      -2.740   1.849  -0.301  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.573   0.889  -0.454  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.832  -0.284   0.428  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.144  -0.961   0.021  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.780  -1.392   0.266  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.192  -2.411   1.180  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.576  -0.961   0.623  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.069  -1.306   1.722  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.334  -0.166  -0.261  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.680   0.282   0.040  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.684  -0.383  -0.896  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.765   1.731  -0.171  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.809   2.444  -0.562  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.991   2.343   0.082  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.838   2.532  -1.170  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.683   1.244  -0.242  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.606   2.386   0.662  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.407   0.591  -1.493  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.682   1.475  -0.110  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.905  -0.041   1.494  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.393  -0.728  -1.017  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.106  -2.050   0.154  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.981  -0.594   0.680  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.780  -1.797  -0.745  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.411  -3.320   0.783  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.769  -2.382   2.109  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.933   0.118  -1.174  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.940  -0.048   1.069  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.672  -0.309  -0.386  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.464  -1.445  -1.057  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.667   0.123  -1.868  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.237   2.573   1.024  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    5   20
CONECT    4   21   22   23
CONECT    5    6    7   24
CONECT    6   25   26
CONECT    7    8    8    9
CONECT    9   10   27
CONECT   10   11   12   28
CONECT   11   29   30   31
CONECT   12   13   13   14
CONECT   14   32
END

HMDB0028900
     RDKit          3D
Isoleucyl-Alanine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.7400    1.8487   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    0.8886   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.2837    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.9611    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.3921    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.4114    1.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -0.9610    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -1.3059    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.1657   -0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.2822    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.3833   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    1.7310   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.4442   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    2.3433    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    2.5315   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.2437   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    2.3862    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.5911   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.4750   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -0.0408    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -0.7278   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.0500    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.5940    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -1.7974   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -3.3202    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -2.3818    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    0.1176   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.0484    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -0.3091   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.4453   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.1229   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    2.5730    1.0244 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 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
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
I-a dipeptide	HMDB
IA dipeptide	HMDB
Ile-ala	HMDB
Isoleucine alanine dipeptide	HMDB
Isoleucine-alanine dipeptide	HMDB
Isoleucylalanine	HMDB
L-Isoleucyl-L-alanine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]propanoate	HMDB

Chemical Formula

C₉H₁₈N₂O₃

Average Molecular Weight

202.2508

Monoisotopic Molecular Weight

202.131742452

IUPAC Name

2-(2-amino-3-methylpentanamido)propanoic acid

Traditional Name

2-(2-amino-3-methylpentanamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)NC(C)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)

InChI Key

RCFDOSNHHZGBOY-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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Fatty acyl
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-2.05	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	26.5 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	3.96	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	5	ChemAxon
Refractivity	51.39 m³·mol⁻¹	ChemAxon
Polarizability	21.54 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]+	148.361	31661259
DarkChem	[M-H]-	144.637	31661259
DeepCCS	[M+H]+	147.864	30932474
DeepCCS	[M-H]-	144.037	30932474
DeepCCS	[M-2H]-	181.289	30932474
DeepCCS	[M+Na]+	156.827	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	144.0	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Alanine	CCC(C)C(N)C(=O)NC(C)C(O)=O	2607.5	Standard polar	33892256
Isoleucyl-Alanine	CCC(C)C(N)C(=O)NC(C)C(O)=O	1606.4	Standard non polar	33892256
Isoleucyl-Alanine	CCC(C)C(N)C(=O)NC(C)C(O)=O	1662.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Alanine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(C)C(=O)O[Si](C)(C)C	1699.6	Semi standard non polar	33892256
Isoleucyl-Alanine,1TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C)C(=O)O	1736.7	Semi standard non polar	33892256
Isoleucyl-Alanine,1TMS,isomer #3	CCC(C)C(N)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	1723.9	Semi standard non polar	33892256
Isoleucyl-Alanine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	1774.5	Semi standard non polar	33892256
Isoleucyl-Alanine,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C	1730.2	Standard non polar	33892256
Isoleucyl-Alanine,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1722.1	Semi standard non polar	33892256
Isoleucyl-Alanine,2TMS,isomer #2	CCC(C)C(N)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1771.4	Standard non polar	33892256
Isoleucyl-Alanine,2TMS,isomer #3	CCC(C)C(C(=O)NC(C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1900.0	Semi standard non polar	33892256
Isoleucyl-Alanine,2TMS,isomer #3	CCC(C)C(C(=O)NC(C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1772.0	Standard non polar	33892256
Isoleucyl-Alanine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	1804.1	Semi standard non polar	33892256
Isoleucyl-Alanine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C	1768.3	Standard non polar	33892256
Isoleucyl-Alanine,3TMS,isomer #1	CCC(C)C(C(=O)NC(C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1919.2	Semi standard non polar	33892256
Isoleucyl-Alanine,3TMS,isomer #1	CCC(C)C(C(=O)NC(C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1852.4	Standard non polar	33892256
Isoleucyl-Alanine,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1807.2	Semi standard non polar	33892256
Isoleucyl-Alanine,3TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1832.7	Standard non polar	33892256
Isoleucyl-Alanine,3TMS,isomer #3	CCC(C)C(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1942.7	Semi standard non polar	33892256
Isoleucyl-Alanine,3TMS,isomer #3	CCC(C)C(C(=O)N(C(C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1898.1	Standard non polar	33892256
Isoleucyl-Alanine,4TMS,isomer #1	CCC(C)C(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2002.9	Semi standard non polar	33892256
Isoleucyl-Alanine,4TMS,isomer #1	CCC(C)C(C(=O)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1963.1	Standard non polar	33892256
Isoleucyl-Alanine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	1955.7	Semi standard non polar	33892256
Isoleucyl-Alanine,1TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O	1988.6	Semi standard non polar	33892256
Isoleucyl-Alanine,1TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	1953.1	Semi standard non polar	33892256
Isoleucyl-Alanine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2217.2	Semi standard non polar	33892256
Isoleucyl-Alanine,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)O[Si](C)(C)C(C)(C)C	2139.2	Standard non polar	33892256
Isoleucyl-Alanine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2170.4	Semi standard non polar	33892256
Isoleucyl-Alanine,2TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2203.1	Standard non polar	33892256
Isoleucyl-Alanine,2TBDMS,isomer #3	CCC(C)C(C(=O)NC(C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2352.9	Semi standard non polar	33892256
Isoleucyl-Alanine,2TBDMS,isomer #3	CCC(C)C(C(=O)NC(C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2153.0	Standard non polar	33892256
Isoleucyl-Alanine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	2264.2	Semi standard non polar	33892256
Isoleucyl-Alanine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O)[Si](C)(C)C(C)(C)C	2149.4	Standard non polar	33892256
Isoleucyl-Alanine,3TBDMS,isomer #1	CCC(C)C(C(=O)NC(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	2572.2	Semi standard non polar	33892256
Isoleucyl-Alanine,3TBDMS,isomer #1	CCC(C)C(C(=O)NC(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	2407.8	Standard non polar	33892256
Isoleucyl-Alanine,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2463.8	Semi standard non polar	33892256
Isoleucyl-Alanine,3TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2396.5	Standard non polar	33892256
Isoleucyl-Alanine,3TBDMS,isomer #3	CCC(C)C(C(=O)N(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	2595.3	Semi standard non polar	33892256
Isoleucyl-Alanine,3TBDMS,isomer #3	CCC(C)C(C(=O)N(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	2439.3	Standard non polar	33892256
Isoleucyl-Alanine,4TBDMS,isomer #1	CCC(C)C(C(=O)N(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	2867.3	Semi standard non polar	33892256
Isoleucyl-Alanine,4TBDMS,isomer #1	CCC(C)C(C(=O)N(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	2678.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9400000000-b974a479a8f8a592cc8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Alanine GC-MS (1 TMS) - 70eV, Positive	splash10-052r-9410000000-b51467aeef627a6b7cc7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Alanine 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 - Isoleucyl-Alanine 10V, Positive-QTOF	splash10-0f79-8950000000-044d2342cfe3ad08a757	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 20V, Positive-QTOF	splash10-00ku-9100000000-7272e2bab2a7057164d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 40V, Positive-QTOF	splash10-0aor-9000000000-ff0f0176808423ca77ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 10V, Negative-QTOF	splash10-0udi-1390000000-5ed8694cc9495a391ac4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 20V, Negative-QTOF	splash10-0fe0-9830000000-a3a135cbf13e321c8416	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 40V, Negative-QTOF	splash10-00dr-9000000000-2b4db11cbdfa50c397ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 10V, Negative-QTOF	splash10-000i-9020000000-1404947ba3dd5792ddf4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 20V, Negative-QTOF	splash10-000i-9000000000-85ef48f91fa7e396a19f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 40V, Negative-QTOF	splash10-000f-9000000000-2e9550e25e4d6f66a2cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 10V, Positive-QTOF	splash10-0f79-9250000000-aaf3f71f721be2b83de9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 20V, Positive-QTOF	splash10-0076-9000000000-8c7fa14463e2c75b5c2b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Alanine 40V, Positive-QTOF	splash10-0aor-9000000000-f31078cf47f917351e36	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

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
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	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	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	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

FDB111929

KNApSAcK ID

Not Available

Chemspider ID

4414311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5246009

PDB ID

Not Available

ChEBI ID

Not Available

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 Isoleucyl-Alanine (HMDB0028900)

MOL for HMDB0028900 (Isoleucyl-Alanine)

3D MOL for HMDB0028900 (Isoleucyl-Alanine)

3D SDF for HMDB0028900 (Isoleucyl-Alanine)

3D-SDF for HMDB0028900 (Isoleucyl-Alanine)

PDB for HMDB0028900 (Isoleucyl-Alanine)

3D PDB for HMDB0028900 (Isoleucyl-Alanine)

SMILES for HMDB0028900 (Isoleucyl-Alanine)

INCHI for HMDB0028900 (Isoleucyl-Alanine)

Structure for HMDB0028900 (Isoleucyl-Alanine)

3D Structure for HMDB0028900 (Isoleucyl-Alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra