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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:22:06 UTC

Update Date

2021-09-24 12:22:06 UTC

HMDB ID

HMDB0304780

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Histidinyl-Cysteine

Description

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid 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. Based on a literature review very few articles have been published on 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304780
     RDKit          3D
Histidinyl-Cysteine
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2404   -1.9714   -0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -0.5874   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    0.3517    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    0.2336    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.5898   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.3721    0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.5560    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.9219    1.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.5028   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.2402   -2.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    0.2383   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.4741   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -0.1822    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.9649    0.7556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    1.9534   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    2.7629   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    2.4288   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.3302    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -2.4873   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -0.2706   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    1.3783   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.1477    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.2947   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.9429    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    1.6410    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -1.3240   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.1842   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.2990    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.0865    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -2.6161    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    3.1333    0.3970 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
  8  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END


  Mrv1652304032018452D          

 17 17  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  4  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304780

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
MAJYPBAJPNUFPV-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O3S

> <MOLECULAR_WEIGHT>
258.297

> <EXACT_MASS>
258.078661024

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.34892433807925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-4.9242718630007225

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.943302443332676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0429303626073803

> <JCHEM_PKA_STRONGEST_BASIC>
9.421065027629218

> <JCHEM_POLAR_SURFACE_AREA>
124.59000000000002

> <JCHEM_REFRACTIVITY>
63.6044

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304780
     RDKit          3D
Histidinyl-Cysteine
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2404   -1.9714   -0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -0.5874   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    0.3517    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    0.2336    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.5898   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.3721    0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.5560    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.9219    1.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.5028   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.2402   -2.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    0.2383   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.4741   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -0.1822    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.9649    0.7556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    1.9534   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    2.7629   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    2.4288   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.3302    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -2.4873   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -0.2706   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    1.3783   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.1477    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.2947   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.9429    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    1.6410    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -1.3240   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.1842   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.2990    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.0865    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -2.6161    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    3.1333    0.3970 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
  8  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.393   9.010   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.727   3.620   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.727   6.700   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.060   8.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.393  10.550   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       6.394   8.240   0.000  0.00  0.00           S+0
CONECT    1    5    6                                                       
CONECT    2    5   11                                                       
CONECT    3    7   17                                                       
CONECT    4   11   12                                                       
CONECT    5    1    2   12                                                  
CONECT    6    1    8   10                                                  
CONECT    7    3    9   13                                                  
CONECT    8    6   13   14                                                  
CONECT    9    7   15   16                                                  
CONECT   10    6                                                            
CONECT   11    2    4                                                       
CONECT   12    4    5                                                       
CONECT   13    7    8                                                       
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    3                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0304780
HETATM    1  N1  UNL     1       1.240  -1.971  -0.461  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.931  -0.587  -0.772  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.379   0.352   0.315  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.842   0.234   0.490  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.693  -0.590  -0.207  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.944  -0.372   0.281  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.895   0.556   1.253  1.00  0.00           C  
HETATM    8  N3  UNL     1       3.609   0.922   1.377  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.517  -0.503  -1.029  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.064  -1.240  -2.052  1.00  0.00           O  
HETATM   11  N4  UNL     1      -1.232   0.238  -0.315  1.00  0.00           N  
HETATM   12  C7  UNL     1      -2.627   0.474  -0.378  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.408  -0.182   0.734  1.00  0.00           C  
HETATM   14  S1  UNL     1      -3.233  -1.965   0.756  1.00  0.00           S  
HETATM   15  C9  UNL     1      -2.852   1.953  -0.236  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.899   2.763  -0.092  1.00  0.00           O  
HETATM   17  O3  UNL     1      -4.144   2.429  -0.268  1.00  0.00           O  
HETATM   18  H1  UNL     1       0.412  -2.330   0.090  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.271  -2.487  -1.365  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.478  -0.271  -1.704  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.121   1.378  -0.015  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.882   0.148   1.272  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.457  -1.295  -1.002  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.731   0.943   1.834  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.232   1.641   2.061  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.494  -1.324  -2.907  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.105   0.184  -1.343  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.106   0.299   1.703  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.479   0.087   0.594  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.460  -2.616   0.988  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.498   3.133   0.397  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    9   20
CONECT    3    4   21   22
CONECT    4    5    5    8
CONECT    5    6   23
CONECT    6    7    7
CONECT    7    8   24
CONECT    8   25
CONECT    9   10   11   11
CONECT   10   26
CONECT   11   12
CONECT   12   13   15   27
CONECT   13   14   28   29
CONECT   14   30
CONECT   15   16   16   17
CONECT   17   31
END

HMDB0304780
     RDKit          3D
Histidinyl-Cysteine
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2404   -1.9714   -0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -0.5874   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    0.3517    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    0.2336    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.5898   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.3721    0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.5560    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.9219    1.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.5028   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.2402   -2.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    0.2383   -0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.4741   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -0.1822    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.9649    0.7556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    1.9534   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    2.7629   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    2.4288   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.3302    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -2.4873   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -0.2706   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    1.3783   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.1477    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.2947   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.9429    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    1.6410    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -1.3240   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.1842   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.2990    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.0865    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -2.6161    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    3.1333    0.3970 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
  8  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoate	Generator
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulphanylpropanoate	Generator
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulphanylpropanoic acid	Generator
H-C Dipeptide	HMDB
HC Dipeptide	HMDB
His-cys	HMDB
Histidine cysteine dipeptide	HMDB
Histidine-cysteine dipeptide	HMDB
Histidinylcysteine	HMDB
L-Histidinyl-L-cysteine	HMDB

Chemical Formula

C₉H₁₄N₄O₃S

Average Molecular Weight

258.297

Monoisotopic Molecular Weight

258.078661024

IUPAC Name

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid

Traditional Name

2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-sulfanylpropanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=O

InChI Identifier

InChI=1S/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)

InChI Key

MAJYPBAJPNUFPV-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
Histidine 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
Imidazolyl carboxylic acid derivative
Aralkylamine
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Alkylthiol
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-4.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.6 m³·mol⁻¹	ChemAxon
Polarizability	25.35 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	156.681	32859911
AllCCS	[M+H-H2O]+	153.308	32859911
AllCCS	[M+Na]+	160.707	32859911
AllCCS	[M+NH4]+	159.808	32859911
AllCCS	[M-H]-	155.088	32859911
AllCCS	[M+Na-2H]-	155.534	32859911
AllCCS	[M+HCOO]-	156.122	32859911
DeepCCS	[M+H]+	155.193	30932474
DeepCCS	[M-H]-	152.835	30932474
DeepCCS	[M-2H]-	187.268	30932474
DeepCCS	[M+Na]+	162.181	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidinyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC1=CN=C[NH]1	2657.6	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC1=CN=C[NH]1	2431.8	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC1=CN=C[NH]1	4016.0	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2724.7	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2498.5	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3361.5	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS)C(=O)O[Si](C)(C)C	2667.5	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS)C(=O)O[Si](C)(C)C	2448.2	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS)C(=O)O[Si](C)(C)C	3342.0	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2863.6	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2673.9	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3762.6	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=O)O	2820.2	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=O)O	2626.9	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=O)O	3782.2	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS)C(=O)O)[Si](C)(C)C	2846.3	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS)C(=O)O)[Si](C)(C)C	2618.8	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #14	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS)C(=O)O)[Si](C)(C)C	3488.8	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2532.6	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2332.3	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3236.7	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	2581.7	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	2425.6	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	3502.2	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2700.8	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2509.4	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	3654.5	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C	2764.3	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C	2557.5	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C	4056.0	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2700.8	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2471.7	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3394.4	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS)C(=O)O)O[Si](C)(C)C	2641.1	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS)C(=O)O)O[Si](C)(C)C	2450.9	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS)C(=O)O)O[Si](C)(C)C	3366.0	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2736.2	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2503.1	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3624.8	Standard polar	33892256
Histidinyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C	2759.0	Semi standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C	2562.8	Standard non polar	33892256
Histidinyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C	4104.5	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2648.6	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2492.6	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3226.6	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2787.7	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2627.6	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3275.4	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2936.4	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2769.2	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3596.4	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	2685.8	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	2545.2	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	3868.4	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2644.3	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2477.5	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3172.5	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2574.1	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2476.7	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3170.3	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2798.3	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2621.1	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3452.9	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2751.6	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2597.7	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	3472.3	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2781.0	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2615.7	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3288.2	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2813.5	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2626.8	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3423.4	Standard polar	33892256
Histidinyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2780.0	Semi standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2593.5	Standard non polar	33892256
Histidinyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3469.1	Standard polar	33892256
Histidinyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2749.2	Semi standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2609.3	Standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2994.6	Standard polar	33892256
Histidinyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2707.5	Semi standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2601.1	Standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3115.7	Standard polar	33892256
Histidinyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2741.9	Semi standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2640.0	Standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3141.9	Standard polar	33892256
Histidinyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2908.2	Semi standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2731.0	Standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC(=NC(CS[Si](C)(C)C)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3324.7	Standard polar	33892256
Histidinyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2912.6	Semi standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2747.1	Standard non polar	33892256
Histidinyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3313.5	Standard polar	33892256
Histidinyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2868.9	Semi standard non polar	33892256
Histidinyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2736.2	Standard non polar	33892256
Histidinyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2971.3	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=C[NH]1	3328.2	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=C[NH]1	2966.7	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=C[NH]1	4038.9	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.9	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.5	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.2	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3290.0	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3080.1	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3543.2	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3446.9	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3208.7	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3809.9	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3473.2	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3196.7	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3843.7	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3453.1	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3198.4	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3620.4	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3188.0	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2892.8	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3456.2	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3271.9	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3000.8	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3661.1	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3378.0	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3001.4	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3706.7	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3441.6	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3085.8	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4050.9	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.7	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3016.9	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3535.2	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS)C(=O)O)O[Si](C)(C)C(C)(C)C	3297.1	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS)C(=O)O)O[Si](C)(C)C(C)(C)C	3016.6	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS)C(=O)O)O[Si](C)(C)C(C)(C)C	3541.9	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3352.5	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3073.2	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3724.7	Standard polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3408.0	Semi standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3181.6	Standard non polar	33892256
Histidinyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4138.3	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3487.3	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3124.6	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3429.3	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.2	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3381.4	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.3	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(N=C(O)C(CC1=CN=CN1[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	3773.5	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(N=C(O)C(CC1=CN=CN1[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	3468.7	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(N=C(O)C(CC1=CN=CN1[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	3734.4	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3592.7	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3228.1	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3938.6	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3515.7	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3164.8	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3443.9	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3417.8	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3188.2	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3475.4	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.2	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.8	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3575.6	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3611.6	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3244.6	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3623.2	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.8	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.4	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CS)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.1	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3646.2	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3320.3	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3588.2	Standard polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[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	3603.0	Semi standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[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	3347.3	Standard non polar	33892256
Histidinyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[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	3647.8	Standard polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3837.2	Semi standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3362.1	Standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3303.0	Standard polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3726.8	Semi standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3398.5	Standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3413.3	Standard polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3795.8	Semi standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.3	Standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3532.8	Standard polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3976.6	Semi standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3497.7	Standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.0	Standard polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3948.6	Semi standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3602.3	Standard non polar	33892256
Histidinyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3567.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-9530000000-47e4896e6f3b65bb5dc7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Cysteine GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-6941000000-5c75aed99f282efe5ddb	2017-10-06	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 - Histidinyl-Cysteine 10V, Positive-QTOF	splash10-0btc-0590000000-9052cec16478a708adbf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 20V, Positive-QTOF	splash10-01ox-8930000000-d030001b2a954900a2dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 40V, Positive-QTOF	splash10-01qc-9200000000-3801ef59ee491cb865e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 10V, Negative-QTOF	splash10-0a4i-1190000000-ad0a9e689796e72a4425	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 20V, Negative-QTOF	splash10-0079-4950000000-bf3e15be4477fad3471b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 40V, Negative-QTOF	splash10-008i-9600000000-e318b48feda4a2d210ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 10V, Positive-QTOF	splash10-0a4i-0690000000-ac4811324ad9aea0ce0c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 20V, Positive-QTOF	splash10-03di-6900000000-593d71e677807b05c8ca	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 40V, Positive-QTOF	splash10-03ea-9400000000-0884f6b157e9b91ae253	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 10V, Negative-QTOF	splash10-05i9-0890000000-c2e22d3aa80d87ba4285	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 20V, Negative-QTOF	splash10-001c-7900000000-67a2bea7136526cc0c05	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Cysteine 40V, Negative-QTOF	splash10-0006-9000000000-1d557e3025585088d4bf	2021-10-22	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

FDB098205

KNApSAcK ID

Not Available

Chemspider ID

13810166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21839149

PDB ID

Not Available

ChEBI ID

174374

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Histidinyl-Cysteine (HMDB0304780)

MOL for HMDB0304780 (Histidinyl-Cysteine)

3D MOL for HMDB0304780 (Histidinyl-Cysteine)

3D SDF for HMDB0304780 (Histidinyl-Cysteine)

3D-SDF for HMDB0304780 (Histidinyl-Cysteine)

PDB for HMDB0304780 (Histidinyl-Cysteine)

3D PDB for HMDB0304780 (Histidinyl-Cysteine)

SMILES for HMDB0304780 (Histidinyl-Cysteine)

INCHI for HMDB0304780 (Histidinyl-Cysteine)

Structure for HMDB0304780 (Histidinyl-Cysteine)

3D Structure for HMDB0304780 (Histidinyl-Cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra