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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:26 UTC

Update Date

2021-09-14 15:44:18 UTC

HMDB ID

HMDB0028778

Secondary Accession Numbers

HMDB28778

Metabolite Identification

Common Name

Cysteinyl-Isoleucine

Description

Cysteinyl-Isoleucine is a dipeptide composed of cysteine and isoleucine. 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

HMDB0028778
     RDKit          3D
Cysteinyl-Isoleucine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8987    0.0401   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.7801    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    0.7703   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    1.6827    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.5262    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.1801   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.2486    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -0.6072    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.1064    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.4458   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -1.0035    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -0.4696    0.1189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.6159   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.8858   -1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -2.4110   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101   -0.8363   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -0.2600   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    0.7555   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    1.8615    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.3824    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.2799   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    1.6948    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    2.6972    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.2933    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.7895    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.1075   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    0.9805    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    1.3884   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.3041   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -1.9100    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -1.2398    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    0.6759   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -2.6546   -1.2683 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
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
M  END


  Mrv1652304062013332D          

 15 14  0  0  0  0            999 V2000
    2.9980    2.5559    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
    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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   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 O   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
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    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
  3  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
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028778

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3S/c1-3-5(2)7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
VBIIZCXWOZDIHS-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O3S

> <MOLECULAR_WEIGHT>
234.316

> <EXACT_MASS>
234.103813142

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.519926232911104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.9983234752205332

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981224109972702

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8769951983826125

> <JCHEM_PKA_STRONGEST_BASIC>
8.074984546790896

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
59.11760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028778
     RDKit          3D
Cysteinyl-Isoleucine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8987    0.0401   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.7801    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    0.7703   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    1.6827    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.5262    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.1801   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.2486    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -0.6072    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.1064    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.4458   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -1.0035    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -0.4696    0.1189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.6159   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.8858   -1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -2.4110   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101   -0.8363   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -0.2600   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    0.7555   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    1.8615    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.3824    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.2799   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    1.6948    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    2.6972    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.2933    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.7895    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.1075   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    0.9805    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    1.3884   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.3041   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -1.9100    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -1.2398    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    0.6759   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -2.6546   -1.2683 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
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      16.266   4.771   0.000  0.00  0.00           S+0
HETATM   12  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028778
HETATM    1  C1  UNL     1      -3.899   0.040  -0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.041   0.780   0.261  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.592   0.770  -0.018  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.962   1.683   1.091  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.864  -0.526   0.166  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.541  -0.180  -0.191  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.572  -0.249   0.751  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.313  -0.607   1.922  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.956   0.106   0.345  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.050   0.446  -1.044  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.921  -1.004   0.650  1.00  0.00           C  
HETATM   12  S1  UNL     1       5.571  -0.470   0.119  1.00  0.00           S  
HETATM   13  C9  UNL     1      -1.233  -1.616  -0.720  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.521  -1.886  -1.742  1.00  0.00           O  
HETATM   15  O3  UNL     1      -2.335  -2.411  -0.520  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.410  -0.836  -0.271  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.363  -0.260  -1.607  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.737   0.755  -1.019  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.394   1.862   0.306  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.241   0.382   1.299  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.382   1.280  -0.966  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.112   1.695   0.961  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.406   2.697   0.970  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.261   1.293   2.060  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.890  -0.789   1.245  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.707   0.107  -1.157  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.252   0.981   0.963  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.702   1.388  -1.277  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.748  -0.304  -1.683  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.633  -1.910   0.079  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.942  -1.240   1.735  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.496   0.676  -0.700  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.985  -2.655  -1.268  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22   23   24
CONECT    5    6   13   25
CONECT    6    7   26
CONECT    7    8    8    9
CONECT    9   10   11   27
CONECT   10   28   29
CONECT   11   12   30   31
CONECT   12   32
CONECT   13   14   14   15
CONECT   15   33
END

HMDB0028778
     RDKit          3D
Cysteinyl-Isoleucine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8987    0.0401   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.7801    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    0.7703   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    1.6827    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.5262    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.1801   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.2486    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -0.6072    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.1064    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.4458   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -1.0035    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -0.4696    0.1189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.6159   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.8858   -1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -2.4110   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101   -0.8363   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -0.2600   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    0.7555   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    1.8615    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.3824    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.2799   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    1.6948    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    2.6972    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.2933    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.7895    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.1075   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    0.9805    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    1.3884   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.3041   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -1.9100    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -1.2398    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    0.6759   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -2.6546   -1.2683 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
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C-I dipeptide	HMDB
CI dipeptide	HMDB
Cys-ile	HMDB
Cysteine isoleucine dipeptide	HMDB
Cysteine-isoleucine dipeptide	HMDB
Cysteinylisoleucine	HMDB
L-Cysteinyl-L-isoleucine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-methylpentanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-methylpentanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-methylpentanoic acid	HMDB

Chemical Formula

C₉H₁₈N₂O₃S

Average Molecular Weight

234.316

Monoisotopic Molecular Weight

234.103813142

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H18N2O3S/c1-3-5(2)7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	-2.0	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.89 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.12 m³·mol⁻¹	ChemAxon
Polarizability	24.52 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]+	153.671	31661259
DarkChem	[M-H]-	151.678	31661259
DeepCCS	[M+H]+	152.899	30932474
DeepCCS	[M-H]-	149.071	30932474
DeepCCS	[M-2H]-	186.038	30932474
DeepCCS	[M+Na]+	161.72	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	156.4	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	152.4	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	155.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Isoleucine	CCC(C)C(NC(=O)C(N)CS)C(O)=O	3015.0	Standard polar	33892256
Cysteinyl-Isoleucine	CCC(C)C(NC(=O)C(N)CS)C(O)=O	1819.5	Standard non polar	33892256
Cysteinyl-Isoleucine	CCC(C)C(NC(=O)C(N)CS)C(O)=O	2077.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Isoleucine,1TMS,isomer #1	CCC(C)C(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	1956.4	Semi standard non polar	33892256
Cysteinyl-Isoleucine,1TMS,isomer #2	CCC(C)C(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	2112.8	Semi standard non polar	33892256
Cysteinyl-Isoleucine,1TMS,isomer #3	CCC(C)C(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O	2029.3	Semi standard non polar	33892256
Cysteinyl-Isoleucine,1TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	1952.3	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #1	CCC(C)C(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2112.7	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #1	CCC(C)C(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1998.1	Standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #2	CCC(C)C(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2025.4	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #2	CCC(C)C(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1954.7	Standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	1945.2	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	1858.4	Standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #4	CCC(C)C(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2148.5	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #4	CCC(C)C(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2065.9	Standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2075.6	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2034.2	Standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2054.1	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	1927.0	Standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #7	CCC(C)C(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2199.2	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TMS,isomer #7	CCC(C)C(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2044.9	Standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #1	CCC(C)C(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2137.0	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #1	CCC(C)C(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2107.1	Standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2088.9	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2106.0	Standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2058.7	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2036.6	Standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #4	CCC(C)C(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2171.2	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #4	CCC(C)C(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2155.2	Standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2159.2	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2137.9	Standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #6	CCC(C)C(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2300.5	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #6	CCC(C)C(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2223.5	Standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2187.0	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2136.3	Standard non polar	33892256
Cysteinyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2170.1	Semi standard non polar	33892256
Cysteinyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2198.5	Standard non polar	33892256
Cysteinyl-Isoleucine,4TMS,isomer #2	CCC(C)C(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2258.8	Semi standard non polar	33892256
Cysteinyl-Isoleucine,4TMS,isomer #2	CCC(C)C(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2266.8	Standard non polar	33892256
Cysteinyl-Isoleucine,4TMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2212.4	Semi standard non polar	33892256
Cysteinyl-Isoleucine,4TMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2252.0	Standard non polar	33892256
Cysteinyl-Isoleucine,4TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2318.6	Semi standard non polar	33892256
Cysteinyl-Isoleucine,4TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2296.1	Standard non polar	33892256
Cysteinyl-Isoleucine,5TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2322.4	Semi standard non polar	33892256
Cysteinyl-Isoleucine,5TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2351.9	Standard non polar	33892256
Cysteinyl-Isoleucine,1TBDMS,isomer #1	CCC(C)C(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2226.9	Semi standard non polar	33892256
Cysteinyl-Isoleucine,1TBDMS,isomer #2	CCC(C)C(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2377.0	Semi standard non polar	33892256
Cysteinyl-Isoleucine,1TBDMS,isomer #3	CCC(C)C(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O	2283.2	Semi standard non polar	33892256
Cysteinyl-Isoleucine,1TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2196.3	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2596.1	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2449.1	Standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #2	CCC(C)C(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2496.6	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #2	CCC(C)C(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2383.7	Standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2437.1	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2288.7	Standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #4	CCC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2634.3	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #4	CCC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2496.4	Standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2564.0	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2446.3	Standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2506.9	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2345.3	Standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #7	CCC(C)C(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2656.4	Semi standard non polar	33892256
Cysteinyl-Isoleucine,2TBDMS,isomer #7	CCC(C)C(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2451.4	Standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2840.6	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2703.8	Standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2797.4	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2691.3	Standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2727.8	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2640.7	Standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #4	CCC(C)C(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2831.2	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #4	CCC(C)C(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2735.0	Standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.3	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.1	Standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #6	CCC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2992.6	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #6	CCC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2789.9	Standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2838.3	Semi standard non polar	33892256
Cysteinyl-Isoleucine,3TBDMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2708.1	Standard non polar	33892256
Cysteinyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.1	Semi standard non polar	33892256
Cysteinyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2924.4	Standard non polar	33892256
Cysteinyl-Isoleucine,4TBDMS,isomer #2	CCC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3183.8	Semi standard non polar	33892256
Cysteinyl-Isoleucine,4TBDMS,isomer #2	CCC(C)C(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2989.6	Standard non polar	33892256
Cysteinyl-Isoleucine,4TBDMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3071.2	Semi standard non polar	33892256
Cysteinyl-Isoleucine,4TBDMS,isomer #3	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2995.3	Standard non polar	33892256
Cysteinyl-Isoleucine,4TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3192.9	Semi standard non polar	33892256
Cysteinyl-Isoleucine,4TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2985.1	Standard non polar	33892256
Cysteinyl-Isoleucine,5TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3420.5	Semi standard non polar	33892256
Cysteinyl-Isoleucine,5TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3217.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9300000000-de5d5e4b2f2f12374950	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Isoleucine GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9110000000-5ee0b0e89a223d45e4ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 10V, Positive-QTOF	splash10-002r-5690000000-4fff1ddcc10af78e526e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 20V, Positive-QTOF	splash10-004i-9200000000-d4d5d88338953da67d6d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 40V, Positive-QTOF	splash10-0a6u-9000000000-bfce392e04e0413971b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 10V, Negative-QTOF	splash10-001i-2890000000-50ef1cab68c8e5a2ba25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 20V, Negative-QTOF	splash10-001i-2920000000-1f466971872a259328e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 40V, Negative-QTOF	splash10-001i-9400000000-7345f789eddb25d938cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 10V, Positive-QTOF	splash10-000i-1190000000-b92b48998ad93530c86f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 20V, Positive-QTOF	splash10-0fb9-9730000000-b61b470aa7f472de5bd3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 40V, Positive-QTOF	splash10-004i-9000000000-8f31081de8c45b0a7e65	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 10V, Negative-QTOF	splash10-001i-0390000000-d5522799e306c77c3a65	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 20V, Negative-QTOF	splash10-001i-3900000000-3a81ff7a1bdb85255028	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Isoleucine 40V, Negative-QTOF	splash10-0a4i-9000000000-0ba8a09efce2d5321346	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111828

KNApSAcK ID

Not Available

Chemspider ID

16568284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218197

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

Schmiedl A, Breitling F, Winter CH, Queitsch I, Dubel S: Effects of unpaired cysteines on yield, solubility and activity of different recombinant antibody constructs expressed in E. coli. J Immunol Methods. 2000 Aug 28;242(1-2):101-14. [PubMed:10986393 ]

Showing metabocard for Cysteinyl-Isoleucine (HMDB0028778)

MOL for HMDB0028778 (Cysteinyl-Isoleucine)

3D MOL for HMDB0028778 (Cysteinyl-Isoleucine)

3D SDF for HMDB0028778 (Cysteinyl-Isoleucine)

3D-SDF for HMDB0028778 (Cysteinyl-Isoleucine)

PDB for HMDB0028778 (Cysteinyl-Isoleucine)

3D PDB for HMDB0028778 (Cysteinyl-Isoleucine)

SMILES for HMDB0028778 (Cysteinyl-Isoleucine)

INCHI for HMDB0028778 (Cysteinyl-Isoleucine)

Structure for HMDB0028778 (Cysteinyl-Isoleucine)

3D Structure for HMDB0028778 (Cysteinyl-Isoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra