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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:56 UTC

Update Date

2021-09-14 15:43:52 UTC

HMDB ID

HMDB0028903

Secondary Accession Numbers

HMDB28903

Metabolite Identification

Common Name

Isoleucyl-Aspartate

Description

Isoleucyl-Aspartate is a dipeptide composed of isoleucine and aspartate. 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

HMDB0028903
     RDKit          3D
Isoleucyl-Aspartate
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.4244    2.5394    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    1.9208   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    0.4180   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.0367    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.2424   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -1.7007   -0.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.1355   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    1.3159   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -0.8962   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -0.6235    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -1.2895   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.8586   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -1.3851   -2.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.0544   -2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.1406    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -1.7080    2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.9927    2.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    3.5811    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    2.4761    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    1.9003    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    2.2189    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    2.3134   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    0.1521   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.1007    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.6643    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -1.0850    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.0602   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -2.1252    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.8636   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -1.9201   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.4844    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367   -0.9794   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -2.3882   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    1.0478   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -0.1478    2.8653 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END


  Mrv1652304062013512D          

 17 16  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 O   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
    2.9980    3.3809    0.0000 O   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
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    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
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 N   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
    7.2849    3.3809    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 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
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028903

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

> <INCHI_KEY>
WKXVAXOSIPTXEC-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O5

> <MOLECULAR_WEIGHT>
246.2603

> <EXACT_MASS>
246.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.34805696377848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-2.804800622065545

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.432272220289726

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5493861344337394

> <JCHEM_PKA_STRONGEST_BASIC>
8.506967014276482

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
57.426700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028903
     RDKit          3D
Isoleucyl-Aspartate
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.4244    2.5394    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    1.9208   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    0.4180   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.0367    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.2424   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -1.7007   -0.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.1355   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    1.3159   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -0.8962   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -0.6235    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -1.2895   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.8586   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -1.3851   -2.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.0544   -2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.1406    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -1.7080    2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.9927    2.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    3.5811    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    2.4761    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    1.9003    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    2.2189    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    2.3134   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    0.1521   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.1007    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.6643    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -1.0850    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.0602   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -2.1252    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.8636   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -1.9201   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.4844    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367   -0.9794   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -2.3882   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    1.0478   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -0.1478    2.8653 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  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  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.265   2.461   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.930   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028903
HETATM    1  C1  UNL     1       3.424   2.539   0.417  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.159   1.921  -0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.329   0.418  -0.161  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.555  -0.037   1.245  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.205  -0.242  -0.876  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.365  -1.701  -0.895  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.145   0.135  -0.447  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.563   1.316  -0.371  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.057  -0.896  -0.089  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.411  -0.624   0.347  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.434  -1.289  -0.539  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.366  -0.859  -1.937  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.205  -1.385  -2.734  1.00  0.00           O  
HETATM   14  O3  UNL     1      -2.481   0.054  -2.450  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.602  -1.141   1.712  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.669  -1.708   2.304  1.00  0.00           O  
HETATM   17  O5  UNL     1      -3.819  -0.993   2.330  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.515   3.581   0.071  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.379   2.476   1.514  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.270   1.900   0.098  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.345   2.219   0.579  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.894   2.313  -1.132  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.268   0.152  -0.732  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.629   0.101   1.491  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.004   0.664   1.927  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.302  -1.085   1.436  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.293   0.060  -1.961  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.251  -2.125   0.029  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.360  -1.864  -1.232  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.790  -1.920  -0.122  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.566   0.484   0.327  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.437  -0.979  -0.144  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.345  -2.388  -0.416  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.666   1.048  -2.240  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.990  -0.148   2.865  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5   23
CONECT    4   24   25   26
CONECT    5    6    7   27
CONECT    6   28   29
CONECT    7    8    8    9
CONECT    9   10   30
CONECT   10   11   15   31
CONECT   11   12   32   33
CONECT   12   13   13   14
CONECT   14   34
CONECT   15   16   16   17
CONECT   17   35
END

HMDB0028903
     RDKit          3D
Isoleucyl-Aspartate
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.4244    2.5394    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    1.9208   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    0.4180   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.0367    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.2424   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -1.7007   -0.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.1355   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    1.3159   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -0.8962   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -0.6235    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -1.2895   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.8586   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -1.3851   -2.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.0544   -2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.1406    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -1.7080    2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.9927    2.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    3.5811    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    2.4761    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    1.9003    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    2.2189    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    2.3134   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    0.1521   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.1007    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.6643    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -1.0850    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.0602   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -2.1252    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.8636   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -1.9201   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.4844    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367   -0.9794   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -2.3882   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    1.0478   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -0.1478    2.8653 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoleucyl-aspartic acid	Generator
I-D dipeptide	HMDB
ID dipeptide	HMDB
Ile-asp	HMDB
Isoleucine aspartate dipeptide	HMDB
Isoleucine-aspartate dipeptide	HMDB
Isoleucylaspartate	HMDB
L-Isoleucyl-L-aspartate	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]butanedioate	HMDB

Chemical Formula

C₁₀H₁₈N₂O₅

Average Molecular Weight

246.2603

Monoisotopic Molecular Weight

246.121571696

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

InChI Key

WKXVAXOSIPTXEC-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
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27015276)

Source

Endogenous

Endogenous (HMDB: HMDB0028903)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.0	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.57 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-2.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	57.43 m³·mol⁻¹	ChemAxon
Polarizability	24.35 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]+	158.373	31661259
DarkChem	[M-H]-	154.25	31661259
DeepCCS	[M+H]+	154.374	30932474
DeepCCS	[M-H]-	152.016	30932474
DeepCCS	[M-2H]-	185.557	30932474
DeepCCS	[M+Na]+	161.534	30932474
AllCCS	[M+H]+	156.5	32859911
AllCCS	[M+H-H2O]+	153.3	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.42 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5483 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	349.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	759.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	65.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	301.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	279.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	656.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	631.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	174.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	929.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	168.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	403.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	329.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Aspartate	CCC(C)C(N)C(=O)NC(CC(O)=O)C(O)=O	3169.0	Standard polar	33892256
Isoleucyl-Aspartate	CCC(C)C(N)C(=O)NC(CC(O)=O)C(O)=O	1878.9	Standard non polar	33892256
Isoleucyl-Aspartate	CCC(C)C(N)C(=O)NC(CC(O)=O)C(O)=O	2087.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Aspartate,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2091.2	Semi standard non polar	33892256
Isoleucyl-Aspartate,1TMS,isomer #2	CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2077.4	Semi standard non polar	33892256
Isoleucyl-Aspartate,1TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)O	2122.9	Semi standard non polar	33892256
Isoleucyl-Aspartate,1TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2114.1	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TMS,isomer #1	CCC(C)C(N)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2071.8	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2144.1	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2097.6	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2149.2	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2098.5	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TMS,isomer #6	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2285.1	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2180.6	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2122.1	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2124.0	Standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2077.9	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2175.8	Standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #3	CCC(C)C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2300.0	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #3	CCC(C)C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2194.5	Standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2140.6	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2172.2	Standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #5	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2305.9	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #5	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2186.6	Standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2161.2	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2149.4	Standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #7	CCC(C)C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2303.1	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TMS,isomer #7	CCC(C)C(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2228.4	Standard non polar	33892256
Isoleucyl-Aspartate,4TMS,isomer #1	CCC(C)C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2266.7	Semi standard non polar	33892256
Isoleucyl-Aspartate,4TMS,isomer #1	CCC(C)C(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2242.6	Standard non polar	33892256
Isoleucyl-Aspartate,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2130.1	Semi standard non polar	33892256
Isoleucyl-Aspartate,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2200.5	Standard non polar	33892256
Isoleucyl-Aspartate,4TMS,isomer #3	CCC(C)C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2298.2	Semi standard non polar	33892256
Isoleucyl-Aspartate,4TMS,isomer #3	CCC(C)C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2290.5	Standard non polar	33892256
Isoleucyl-Aspartate,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2320.7	Semi standard non polar	33892256
Isoleucyl-Aspartate,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2271.2	Standard non polar	33892256
Isoleucyl-Aspartate,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2326.7	Semi standard non polar	33892256
Isoleucyl-Aspartate,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2328.7	Standard non polar	33892256
Isoleucyl-Aspartate,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2344.8	Semi standard non polar	33892256
Isoleucyl-Aspartate,1TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2333.9	Semi standard non polar	33892256
Isoleucyl-Aspartate,1TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)O	2355.4	Semi standard non polar	33892256
Isoleucyl-Aspartate,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2354.1	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2546.9	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2610.5	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2564.7	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2608.2	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2555.7	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TBDMS,isomer #6	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2705.5	Semi standard non polar	33892256
Isoleucyl-Aspartate,2TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2624.0	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2781.1	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2648.6	Standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2760.0	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2726.3	Standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #3	CCC(C)C(C(=O)NC(CC(=O)O[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	2959.4	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #3	CCC(C)C(C(=O)NC(CC(=O)O[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	2693.7	Standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2829.6	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2668.7	Standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #5	CCC(C)C(C(=O)NC(CC(=O)O)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	2953.8	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #5	CCC(C)C(C(=O)NC(CC(=O)O)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	2676.1	Standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2837.4	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2658.3	Standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #7	CCC(C)C(C(=O)N(C(CC(=O)O)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	2958.6	Semi standard non polar	33892256
Isoleucyl-Aspartate,3TBDMS,isomer #7	CCC(C)C(C(=O)N(C(CC(=O)O)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	2692.9	Standard non polar	33892256
Isoleucyl-Aspartate,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(CC(=O)O[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	3134.4	Semi standard non polar	33892256
Isoleucyl-Aspartate,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2901.1	Standard non polar	33892256
Isoleucyl-Aspartate,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2996.4	Semi standard non polar	33892256
Isoleucyl-Aspartate,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2885.2	Standard non polar	33892256
Isoleucyl-Aspartate,4TBDMS,isomer #3	CCC(C)C(C(=O)N(C(CC(=O)O[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	3170.5	Semi standard non polar	33892256
Isoleucyl-Aspartate,4TBDMS,isomer #3	CCC(C)C(C(=O)N(C(CC(=O)O[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	2933.8	Standard non polar	33892256
Isoleucyl-Aspartate,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CC(=O)O)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	3176.6	Semi standard non polar	33892256
Isoleucyl-Aspartate,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CC(=O)O)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	2922.6	Standard non polar	33892256
Isoleucyl-Aspartate,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC(=O)O[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	3417.0	Semi standard non polar	33892256
Isoleucyl-Aspartate,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CC(=O)O[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	3166.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0il9-9430000000-881456ff6ed15b457af7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Aspartate GC-MS (2 TMS) - 70eV, Positive	splash10-00g0-9123000000-1c560621d8f1316202c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Aspartate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoleucyl-Aspartate 6V, Positive-QTOF	splash10-000j-9060000000-da373367951108dfad33	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 10V, Positive-QTOF	splash10-01ti-3290000000-e6272e4dcfe2d0e02c9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 20V, Positive-QTOF	splash10-00kr-9210000000-97147c65417448112af7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 40V, Positive-QTOF	splash10-0ap0-9000000000-8559e6d749f36a8e340b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 10V, Negative-QTOF	splash10-0f6t-0190000000-666df3ba795b78c323e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 20V, Negative-QTOF	splash10-0h0s-2960000000-1c9c0e3e27962ddf8169	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 40V, Negative-QTOF	splash10-06ri-9400000000-89b0a80df8ae74cbe7ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 10V, Positive-QTOF	splash10-01p2-4970000000-6f34d3102f8ba365f33f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 20V, Positive-QTOF	splash10-00kr-9500000000-4eb30a2d296ec9619bfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 40V, Positive-QTOF	splash10-0a4i-9100000000-693cfb0f2cbc632e2bcf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 10V, Negative-QTOF	splash10-0002-1390000000-053bc790a8193e2e4192	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 20V, Negative-QTOF	splash10-000i-9400000000-4cc0a6ef1ba8865fa778	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Aspartate 40V, Negative-QTOF	splash10-000l-9100000000-3cdd9e66a0e93ed94418	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111932

KNApSAcK ID

Not Available

Chemspider ID

14327506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14304554

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

Sucov HM, Benson S, Robinson JJ, Britten RJ, Wilt F, Davidson EH: A lineage-specific gene encoding a major matrix protein of the sea urchin embryo spicule. II. Structure of the gene and derived sequence of the protein. Dev Biol. 1987 Apr;120(2):507-19. [PubMed:3030858 ]

Showing metabocard for Isoleucyl-Aspartate (HMDB0028903)

MOL for HMDB0028903 (Isoleucyl-Aspartate)

3D MOL for HMDB0028903 (Isoleucyl-Aspartate)

3D SDF for HMDB0028903 (Isoleucyl-Aspartate)

3D-SDF for HMDB0028903 (Isoleucyl-Aspartate)

PDB for HMDB0028903 (Isoleucyl-Aspartate)

3D PDB for HMDB0028903 (Isoleucyl-Aspartate)

SMILES for HMDB0028903 (Isoleucyl-Aspartate)

INCHI for HMDB0028903 (Isoleucyl-Aspartate)

Structure for HMDB0028903 (Isoleucyl-Aspartate)

3D Structure for HMDB0028903 (Isoleucyl-Aspartate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra