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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:56 UTC

Update Date

2021-09-14 15:43:52 UTC

HMDB ID

HMDB0028904

Secondary Accession Numbers

HMDB28904

Metabolite Identification

Common Name

Isoleucyl-Cysteine

Description

Isoleucyl-Cysteine is a dipeptide composed of isoleucine and cysteine. 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

HMDB0028904
     RDKit          3D
Isoleucyl-Cysteine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6054   -1.4900   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -0.7359   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.2527   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.2794    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    1.0756   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.0162    0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    0.1893   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.6262   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.2403    0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.6461    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.1578    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    1.2581   -1.3025 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.4541    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.2938    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -2.3835    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -0.9105   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -2.3691   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342   -1.8828    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.5373   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313   -0.2890   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.2875    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.7497    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    1.8546   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.9803    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    1.5748   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    2.8828    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    1.5751    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.9198    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.2922   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.6865    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -0.5922   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.4743   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -3.3770    1.5919 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
 10 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
  6 27  1  0
  9 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


  Mrv1652304062013512D          

 15 14  0  0  0  0            999 V2000
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  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
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028904

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JSZMKEYEVLDPDO-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O3S

> <MOLECULAR_WEIGHT>
234.316

> <EXACT_MASS>
234.103813142

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.589654883140113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-1.9992710310063029

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.061682022739106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.869096957771945

> <JCHEM_PKA_STRONGEST_BASIC>
8.494322354638635

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
59.1176

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028904
     RDKit          3D
Isoleucyl-Cysteine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6054   -1.4900   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -0.7359   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.2527   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.2794    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    1.0756   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.0162    0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    0.1893   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.6262   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.2403    0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.6461    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.1578    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    1.2581   -1.3025 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.4541    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.2938    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -2.3835    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -0.9105   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -2.3691   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342   -1.8828    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.5373   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313   -0.2890   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.2875    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.7497    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    1.8546   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.9803    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    1.5748   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    2.8828    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    1.5751    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.9198    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.2922   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.6865    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -0.5922   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.4743   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -3.3770    1.5919 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
 10 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
  6 27  1  0
  9 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  N   UNK     0       7.351  -8.415   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.343  -7.251   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.847  -5.795   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.830  -7.542   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.326  -8.997   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.326  -4.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      11.383  -8.997   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.359  -5.504   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0028904
HETATM    1  C1  UNL     1      -3.605  -1.490  -0.721  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.334  -0.736  -1.075  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.957   0.253  -0.024  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.063   1.279   0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.734   1.076  -0.449  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.442   2.016   0.632  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.440   0.189  -0.557  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.498  -0.626  -1.503  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.492   0.240   0.377  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.619  -0.646   0.229  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.921   0.158   0.123  1.00  0.00           C  
HETATM   12  S1  UNL     1       3.874   1.258  -1.302  1.00  0.00           S  
HETATM   13  C9  UNL     1       2.739  -1.454   1.460  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.930  -1.294   2.397  1.00  0.00           O  
HETATM   15  O3  UNL     1       3.752  -2.384   1.558  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.516  -0.910  -0.912  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.637  -2.369  -1.419  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.534  -1.883   0.302  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.539  -1.537  -1.136  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.431  -0.289  -2.079  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.773  -0.287   0.923  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.963   0.750   0.551  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.216   1.855  -0.734  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.725   1.980   0.975  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.964   1.575  -1.397  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.968   2.883   0.463  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.774   1.575   1.513  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.439   0.920   1.161  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.490  -1.292  -0.665  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.056   0.686   1.081  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.744  -0.592  -0.010  1.00  0.00           H  
HETATM   32  H17 UNL     1       4.545   2.474  -1.009  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.637  -3.377   1.592  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    7   25
CONECT    6   26   27
CONECT    7    8    8    9
CONECT    9   10   28
CONECT   10   11   13   29
CONECT   11   12   30   31
CONECT   12   32
CONECT   13   14   14   15
CONECT   15   33
END

HMDB0028904
     RDKit          3D
Isoleucyl-Cysteine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6054   -1.4900   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -0.7359   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.2527   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.2794    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    1.0756   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.0162    0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    0.1893   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.6262   -1.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.2403    0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.6461    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.1578    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    1.2581   -1.3025 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.4541    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.2938    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -2.3835    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -0.9105   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -2.3691   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342   -1.8828    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.5373   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313   -0.2890   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.2875    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.7497    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    1.8546   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.9803    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    1.5748   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    2.8828    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    1.5751    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.9198    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.2922   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.6865    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -0.5922   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.4743   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -3.3770    1.5919 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
 10 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
  6 27  1  0
  9 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
I-C dipeptide	HMDB
IC dipeptide	HMDB
Ile-cys	HMDB
Isoleucine cysteine dipeptide	HMDB
Isoleucine-cysteine dipeptide	HMDB
Isoleucylcysteine	HMDB
L-Isoleucyl-L-cysteine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-sulfanylpropanoate	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-sulphanylpropanoate	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-sulphanylpropanoic acid	HMDB

Chemical Formula

C₉H₁₈N₂O₃S

Average Molecular Weight

234.316

Monoisotopic Molecular Weight

234.103813142

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Lagomorph

Bovine

Caprae

Domestic goat (FooDB: FOOD00529)

Venison

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

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.0	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.69 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	8.49	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	24.59 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]+	154.802	31661259
DarkChem	[M-H]-	148.618	31661259
DeepCCS	[M+H]+	164.777	30932474
DeepCCS	[M-H]-	160.949	30932474
DeepCCS	[M-2H]-	197.781	30932474
DeepCCS	[M+Na]+	173.618	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	156.5	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
Isoleucyl-Cysteine	CCC(C)C(N)C(=O)NC(CS)C(O)=O	3079.3	Standard polar	33892256
Isoleucyl-Cysteine	CCC(C)C(N)C(=O)NC(CS)C(O)=O	1831.7	Standard non polar	33892256
Isoleucyl-Cysteine	CCC(C)C(N)C(=O)NC(CS)C(O)=O	2001.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-Cysteine,1TMS,isomer #1	CCC(C)C(N)C(=O)NC(CS)C(=O)O[Si](C)(C)C	1980.9	Semi standard non polar	33892256
Isoleucyl-Cysteine,1TMS,isomer #2	CCC(C)C(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2103.7	Semi standard non polar	33892256
Isoleucyl-Cysteine,1TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O	2035.1	Semi standard non polar	33892256
Isoleucyl-Cysteine,1TMS,isomer #4	CCC(C)C(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	1987.8	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #1	CCC(C)C(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2110.1	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #1	CCC(C)C(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2028.5	Standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2036.3	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C	1963.1	Standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1969.8	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #3	CCC(C)C(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2016.3	Standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2159.3	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2096.7	Standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2124.5	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #5	CCC(C)C(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2120.2	Standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #6	CCC(C)C(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2186.1	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #6	CCC(C)C(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1995.1	Standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2058.1	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	1999.7	Standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2146.8	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2112.9	Standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2098.5	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #2	CCC(C)C(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2180.4	Standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #3	CCC(C)C(C(=O)NC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2174.0	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #3	CCC(C)C(C(=O)NC(CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2098.0	Standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2050.6	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2100.3	Standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #5	CCC(C)C(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2317.5	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #5	CCC(C)C(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2208.4	Standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2175.5	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2174.5	Standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #7	CCC(C)C(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2203.2	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TMS,isomer #7	CCC(C)C(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2153.8	Standard non polar	33892256
Isoleucyl-Cysteine,4TMS,isomer #1	CCC(C)C(C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2295.7	Semi standard non polar	33892256
Isoleucyl-Cysteine,4TMS,isomer #1	CCC(C)C(C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2248.6	Standard non polar	33892256
Isoleucyl-Cysteine,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2155.7	Semi standard non polar	33892256
Isoleucyl-Cysteine,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2210.5	Standard non polar	33892256
Isoleucyl-Cysteine,4TMS,isomer #3	CCC(C)C(C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2233.4	Semi standard non polar	33892256
Isoleucyl-Cysteine,4TMS,isomer #3	CCC(C)C(C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2256.5	Standard non polar	33892256
Isoleucyl-Cysteine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2333.3	Semi standard non polar	33892256
Isoleucyl-Cysteine,4TMS,isomer #4	CCC(C)C(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2312.4	Standard non polar	33892256
Isoleucyl-Cysteine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2353.5	Semi standard non polar	33892256
Isoleucyl-Cysteine,5TMS,isomer #1	CCC(C)C(C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2357.9	Standard non polar	33892256
Isoleucyl-Cysteine,1TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2247.4	Semi standard non polar	33892256
Isoleucyl-Cysteine,1TBDMS,isomer #2	CCC(C)C(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2367.1	Semi standard non polar	33892256
Isoleucyl-Cysteine,1TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O	2289.9	Semi standard non polar	33892256
Isoleucyl-Cysteine,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2237.7	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2602.7	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #1	CCC(C)C(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2483.7	Standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2503.0	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	2383.3	Standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2451.5	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #3	CCC(C)C(N)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2468.9	Standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2656.9	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2513.0	Standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2607.4	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #5	CCC(C)C(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2543.4	Standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #6	CCC(C)C(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.0	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #6	CCC(C)C(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2400.3	Standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2537.0	Semi standard non polar	33892256
Isoleucyl-Cysteine,2TBDMS,isomer #7	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2430.3	Standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2847.0	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2704.0	Standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.1	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #2	CCC(C)C(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2787.8	Standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #3	CCC(C)C(C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.3	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #3	CCC(C)C(C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2663.7	Standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2725.8	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2702.3	Standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #5	CCC(C)C(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2993.8	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #5	CCC(C)C(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2758.7	Standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2882.1	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #6	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2735.9	Standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #7	CCC(C)C(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2854.1	Semi standard non polar	33892256
Isoleucyl-Cysteine,3TBDMS,isomer #7	CCC(C)C(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.8	Standard non polar	33892256
Isoleucyl-Cysteine,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.4	Semi standard non polar	33892256
Isoleucyl-Cysteine,4TBDMS,isomer #1	CCC(C)C(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2957.3	Standard non polar	33892256
Isoleucyl-Cysteine,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3054.7	Semi standard non polar	33892256
Isoleucyl-Cysteine,4TBDMS,isomer #2	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2943.0	Standard non polar	33892256
Isoleucyl-Cysteine,4TBDMS,isomer #3	CCC(C)C(C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.5	Semi standard non polar	33892256
Isoleucyl-Cysteine,4TBDMS,isomer #3	CCC(C)C(C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2999.3	Standard non polar	33892256
Isoleucyl-Cysteine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3205.6	Semi standard non polar	33892256
Isoleucyl-Cysteine,4TBDMS,isomer #4	CCC(C)C(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2996.0	Standard non polar	33892256
Isoleucyl-Cysteine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3441.3	Semi standard non polar	33892256
Isoleucyl-Cysteine,5TBDMS,isomer #1	CCC(C)C(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3224.7	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-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01sa-9410000000-3fc05eda39866180e021	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Cysteine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9220000000-a475fb4711dd601ff4c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoleucyl-Cysteine 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-Cysteine 10V, Positive-QTOF	splash10-000i-5490000000-c9ffb8631539b2aa9cd7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 20V, Positive-QTOF	splash10-014r-9200000000-e6f102b1106ec2ba7fd1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 40V, Positive-QTOF	splash10-0avi-9000000000-41870dedc3e12c5aa08e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 10V, Negative-QTOF	splash10-001i-2590000000-de41110b3d0d124db1b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 20V, Negative-QTOF	splash10-001r-4920000000-ddddb202aa0f90167e1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 40V, Negative-QTOF	splash10-05ar-9300000000-0f20e5972949ddd64d7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 10V, Negative-QTOF	splash10-03e9-0950000000-c2a0aea87dd6dd37c393	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 20V, Negative-QTOF	splash10-001i-9410000000-19b28b0207273a264daa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 40V, Negative-QTOF	splash10-001i-9100000000-d784fbcd54fd62fc96f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 10V, Positive-QTOF	splash10-000i-4690000000-ed79915438a9e5537a96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 20V, Positive-QTOF	splash10-000i-9200000000-f96141ae7729ac62db60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoleucyl-Cysteine 40V, Positive-QTOF	splash10-0a4i-9100000000-c3b6fb96a18109cc08c0	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

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

FDB111933

KNApSAcK ID

Not Available

Chemspider ID

16568322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218217

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

Duerfahrt T, Eppelmann K, Muller R, Marahiel MA: Rational design of a bimodular model system for the investigation of heterocyclization in nonribosomal peptide biosynthesis. Chem Biol. 2004 Feb;11(2):261-71. [PubMed:15123287 ]
Ishihara H, Shimura K: Further evidence for the presence of a thiazoline ring in the isoleucylcysteine dipeptide intermediate in bacitracin biosynthesis. FEBS Lett. 1988 Jan 4;226(2):319-23. [PubMed:3338562 ]

Showing metabocard for Isoleucyl-Cysteine (HMDB0028904)

MOL for HMDB0028904 (Isoleucyl-Cysteine)

3D MOL for HMDB0028904 (Isoleucyl-Cysteine)

3D SDF for HMDB0028904 (Isoleucyl-Cysteine)

3D-SDF for HMDB0028904 (Isoleucyl-Cysteine)

PDB for HMDB0028904 (Isoleucyl-Cysteine)

3D PDB for HMDB0028904 (Isoleucyl-Cysteine)

SMILES for HMDB0028904 (Isoleucyl-Cysteine)

INCHI for HMDB0028904 (Isoleucyl-Cysteine)

Structure for HMDB0028904 (Isoleucyl-Cysteine)

3D Structure for HMDB0028904 (Isoleucyl-Cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra