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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:51 UTC

Update Date

2021-09-14 15:36:57 UTC

HMDB ID

HMDB0028882

Secondary Accession Numbers

HMDB28882

Metabolite Identification

Common Name

Histidylcysteine

Description

Histidylcysteine is a dipeptide composed of histidine and cysteine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0028882
     RDKit          3D
Histidylcysteine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.6551    2.0424    0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.7902    0.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5253   -0.0684   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -0.3404   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.4270    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -1.3333    0.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   -0.2257   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    0.4064   -0.7415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.0146    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.2072    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.0721    0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    0.1547   -0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5141   -0.4093    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.1397    0.8831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.4625   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -1.1145   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -0.3138   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.8498    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.1590   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.2575    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.0085   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.4763   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.2215    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.0310    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.0836   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -1.0465    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.2379   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -1.4783    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    0.1302    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.9965    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -1.1139   -1.8597 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  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 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  1
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 11 26  1  0
 12 27  1  6
 13 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END


  Mrv1652304062013472D          

 17 17  0  0  0  0            999 V2000
 9998.881210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5957 9999.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.309510000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0235 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.741710000.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.4557 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.169810000.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4557 9998.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.741710000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.455710001.2578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.309510000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5957 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.496110000.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8287 9999.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0836 9998.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9086 9998.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1635 9999.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 16 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028882

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](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)/t6-,7-/m0/s1

> <INCHI_KEY>
MAJYPBAJPNUFPV-BQBZGAKWSA-N

> <FORMULA>
C9H14N4O3S

> <MOLECULAR_WEIGHT>
258.3

> <EXACT_MASS>
258.078661501

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.138791599546188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-3.705969624785507

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.05130067271193

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3501974081693544

> <JCHEM_PKA_STRONGEST_BASIC>
7.835878195359198

> <JCHEM_POLAR_SURFACE_AREA>
121.1

> <JCHEM_REFRACTIVITY>
62.516999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028882
     RDKit          3D
Histidylcysteine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.6551    2.0424    0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.7902    0.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5253   -0.0684   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -0.3404   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.4270    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -1.3333    0.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   -0.2257   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    0.4064   -0.7415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.0146    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.2072    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.0721    0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    0.1547   -0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5141   -0.4093    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.1397    0.8831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.4625   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -1.1145   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -0.3138   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.8498    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.1590   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.2575    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.0085   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.4763   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.2215    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.0310    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.0836   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -1.0465    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.2379   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -1.4783    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    0.1302    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.9965    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -1.1139   -1.8597 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  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 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  1
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 11 26  1  0
 12 27  1  6
 13 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8664.5788666.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.9128665.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.2448666.703   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.5778665.933   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8669.9188666.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.2518665.933   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8672.5848666.703   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8671.2518664.393   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8669.9188668.244   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0    8671.2518669.015   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0    8667.2448668.244   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    8665.9128664.393   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0    8661.9938666.856   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8660.7478665.950   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8661.2238664.486   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8662.7638664.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.2398665.950   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
CONECT   13   14   17                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   17   15                                                       
CONECT   17   16   13    1                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0028882
HETATM    1  N1  UNL     1      -1.655   2.042   0.679  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.972   0.790   0.581  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.525  -0.068  -0.564  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.977  -0.340  -0.325  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.447  -1.427   0.376  1.00  0.00           C  
HETATM    6  N2  UNL     1      -4.782  -1.333   0.381  1.00  0.00           N  
HETATM    7  C5  UNL     1      -5.128  -0.226  -0.295  1.00  0.00           C  
HETATM    8  N3  UNL     1      -4.029   0.406  -0.742  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.474   1.015   0.330  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.913   2.207   0.237  1.00  0.00           O  
HETATM   11  N4  UNL     1       1.365  -0.072   0.194  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.773   0.155  -0.050  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.514  -0.409   1.158  1.00  0.00           C  
HETATM   14  S1  UNL     1       5.302  -0.140   0.883  1.00  0.00           S  
HETATM   15  C9  UNL     1       3.235  -0.462  -1.304  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.491  -1.114  -2.078  1.00  0.00           O  
HETATM   17  O3  UNL     1       4.568  -0.314  -1.647  1.00  0.00           O  
HETATM   18  H1  UNL     1      -0.999   2.850   0.525  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.421   2.159  -0.021  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.115   0.258   1.556  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.943  -1.008  -0.548  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.356   0.476  -1.500  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.863  -2.221   0.845  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.430  -2.031   0.848  1.00  0.00           H  
HETATM   25  H8  UNL     1      -6.164   0.084  -0.439  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.000  -1.046   0.271  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.954   1.238  -0.097  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.310  -1.478   1.266  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.253   0.130   2.076  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.515   0.996   0.062  1.00  0.00           H  
HETATM   31  H14 UNL     1       5.139  -1.114  -1.860  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   24
CONECT    7    8    8   25
CONECT    9   10   10   11
CONECT   11   12   26
CONECT   12   13   15   27
CONECT   13   14   28   29
CONECT   14   30
CONECT   15   16   16   17
CONECT   17   31
END

HMDB0028882
     RDKit          3D
Histidylcysteine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.6551    2.0424    0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.7902    0.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5253   -0.0684   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -0.3404   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.4270    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -1.3333    0.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   -0.2257   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    0.4064   -0.7415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    1.0146    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.2072    0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.0721    0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    0.1547   -0.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5141   -0.4093    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.1397    0.8831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.4625   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -1.1145   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -0.3138   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.8498    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.1590   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.2575    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.0085   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.4763   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.2215    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.0310    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.0836   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -1.0465    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.2379   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -1.4783    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    0.1302    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    0.9965    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -1.1139   -1.8597 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  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 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  1
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 11 26  1  0
 12 27  1  6
 13 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-C Dipeptide	HMDB
HC Dipeptide	HMDB
His-cys	HMDB
Histidine cysteine dipeptide	HMDB
Histidine-cysteine dipeptide	HMDB
Histidinyl-cysteine	HMDB
Histidinylcysteine	HMDB
Histidyl-cysteine	HMDB
L-His-L-cys	HMDB
L-Histidinyl-L-cysteine	HMDB
L-Histidyl-L-cysteine	HMDB
N-Histidinylcysteine	HMDB
N-Histidylcysteine	HMDB
N-L-Histidinyl-L-cysteine	HMDB
N-L-Histidyl-L-cysteine	HMDB
Histidylcysteine	HMDB

Chemical Formula

C₉H₁₄N₄O₃S

Average Molecular Weight

258.3

Monoisotopic Molecular Weight

258.078661501

IUPAC Name

(2R)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-sulfanylpropanoic acid

CAS Registry Number

116833-93-3

SMILES

N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](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)/t6-,7-/m0/s1

InChI Key

MAJYPBAJPNUFPV-BQBZGAKWSA-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 or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
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
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Alkylthiol
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organosulfur compound
Primary aliphatic amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.94	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	121.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.52 m³·mol⁻¹	ChemAxon
Polarizability	25.14 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
DeepCCS	[M+H]+	157.369	30932474
DeepCCS	[M-H]-	154.973	30932474
DeepCCS	[M-2H]-	187.932	30932474
DeepCCS	[M+Na]+	163.281	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidylcysteine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CS)C(O)=O	3510.6	Standard polar	33892256
Histidylcysteine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CS)C(O)=O	2297.6	Standard non polar	33892256
Histidylcysteine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CS)C(O)=O	2793.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidylcysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2532.7	Semi standard non polar	33892256
Histidylcysteine,1TMS,isomer #2	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2655.7	Semi standard non polar	33892256
Histidylcysteine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O	2602.6	Semi standard non polar	33892256
Histidylcysteine,1TMS,isomer #4	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CS)C(=O)O)=C1	2692.4	Semi standard non polar	33892256
Histidylcysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CS)C(=O)O	2465.1	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2632.1	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2467.4	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2521.4	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2502.4	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CS)C(=O)O	2595.9	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CS)C(=O)O	2477.7	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2571.7	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2397.9	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2421.6	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2425.4	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2684.1	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2381.5	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2686.2	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2651.4	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #6	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2577.3	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #6	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2587.0	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #7	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2768.4	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #7	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2578.3	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2666.6	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2521.5	Standard non polar	33892256
Histidylcysteine,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O	2732.4	Semi standard non polar	33892256
Histidylcysteine,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O	2457.4	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2658.0	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2595.5	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2601.5	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2670.0	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #11	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2698.1	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #11	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2629.7	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2833.6	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2612.9	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2610.3	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #13	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2638.8	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2638.6	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2569.6	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2559.5	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2547.5	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2756.8	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2532.7	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2614.6	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2525.4	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2705.0	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2479.7	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2473.6	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2501.6	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2588.7	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2509.0	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #8	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2737.4	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #8	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2730.5	Standard non polar	33892256
Histidylcysteine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2774.3	Semi standard non polar	33892256
Histidylcysteine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2655.3	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2701.9	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2690.2	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2734.4	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2707.5	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2754.6	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2730.7	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2774.0	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2621.7	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2594.8	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2649.1	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2680.8	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2620.9	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2619.9	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2636.3	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2780.7	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2635.8	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2609.7	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2609.0	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #8	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2708.3	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #8	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2767.7	Standard non polar	33892256
Histidylcysteine,4TMS,isomer #9	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2885.2	Semi standard non polar	33892256
Histidylcysteine,4TMS,isomer #9	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2775.0	Standard non polar	33892256
Histidylcysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2760.3	Semi standard non polar	33892256
Histidylcysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2750.7	Standard non polar	33892256
Histidylcysteine,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2856.0	Semi standard non polar	33892256
Histidylcysteine,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2755.8	Standard non polar	33892256
Histidylcysteine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2732.1	Semi standard non polar	33892256
Histidylcysteine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2711.1	Standard non polar	33892256
Histidylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2769.4	Semi standard non polar	33892256
Histidylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2769.9	Standard non polar	33892256
Histidylcysteine,5TMS,isomer #5	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2851.1	Semi standard non polar	33892256
Histidylcysteine,5TMS,isomer #5	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2845.2	Standard non polar	33892256
Histidylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2902.4	Semi standard non polar	33892256
Histidylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2844.5	Standard non polar	33892256
Histidylcysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2778.2	Semi standard non polar	33892256
Histidylcysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2874.7	Semi standard non polar	33892256
Histidylcysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O	2817.8	Semi standard non polar	33892256
Histidylcysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CS)C(=O)O)=C1	2964.1	Semi standard non polar	33892256
Histidylcysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CS)C(=O)O	2739.9	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3107.0	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2891.1	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2990.2	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2923.1	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CS)C(=O)O	3110.9	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CS)C(=O)O	2884.0	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3018.4	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2852.6	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2955.8	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2872.4	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3184.0	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	2816.1	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3119.9	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3050.3	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3061.2	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2977.5	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3263.9	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	2962.0	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3144.2	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2932.0	Standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O	3211.9	Semi standard non polar	33892256
Histidylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O	2875.0	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3341.0	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3170.1	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3303.7	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3205.1	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3417.1	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3189.3	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3526.8	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3186.5	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3297.3	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3194.0	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3337.1	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3164.6	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3297.8	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3114.0	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3461.7	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3129.2	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3357.9	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3114.2	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3364.3	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3103.4	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.8	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3096.5	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3296.0	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3115.9	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3440.6	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3271.5	Standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3471.6	Semi standard non polar	33892256
Histidylcysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3229.3	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3646.2	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.2	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3629.9	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3407.8	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3661.1	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3457.5	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3641.7	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3361.0	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](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	3502.9	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](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	3320.4	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3603.5	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3339.5	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.1	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.5	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3686.7	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.2	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.0	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3370.9	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3608.1	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3423.0	Standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3790.4	Semi standard non polar	33892256
Histidylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3478.1	Standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3827.7	Semi standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3532.9	Standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3950.6	Semi standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.1	Standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](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	3797.2	Semi standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](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	3546.5	Standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3838.2	Semi standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3647.0	Standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3949.6	Semi standard non polar	33892256
Histidylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3648.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylcysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylcysteine 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 - Histidylcysteine 10V, Positive-QTOF	splash10-0a4i-0590000000-7829ced4ade4dd4cd632	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylcysteine 20V, Positive-QTOF	splash10-03di-5900000000-75fe7e24e8e68e09b28e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylcysteine 40V, Positive-QTOF	splash10-03ed-9400000000-341906b5f016cb58166d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylcysteine 10V, Negative-QTOF	splash10-05i0-0690000000-9f4dd8e84b37e5f4caba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylcysteine 20V, Negative-QTOF	splash10-01ql-8900000000-db6ad97e22cbdd4a107b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylcysteine 40V, Negative-QTOF	splash10-0006-9000000000-84dd6aba79c461cbcf88	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB111911

KNApSAcK ID

Not Available

Chemspider ID

19357660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15294281

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

He H, Dong Q, Shao Y, Jiang H, Zhu S, Cheng B, Xiang Y: Genome-wide survey and characterization of the WRKY gene family in Populus trichocarpa. Plant Cell Rep. 2012 Jul;31(7):1199-217. doi: 10.1007/s00299-012-1241-0. Epub 2012 Feb 28. [PubMed:22371255 ]
Rich AM, Bombarda E, Schenk AD, Lee PE, Cox EH, Spuches AM, Hudson LD, Kieffer B, Wilcox DE: Thermodynamics of Zn2+ binding to Cys2His2 and Cys2HisCys zinc fingers and a Cys4 transcription factor site. J Am Chem Soc. 2012 Jun 27;134(25):10405-18. doi: 10.1021/ja211417g. Epub 2012 Jun 14. [PubMed:22591173 ]
Pascual J, Martinez-Yamout M, Dyson HJ, Wright PE: Structure of the PHD zinc finger from human Williams-Beuren syndrome transcription factor. J Mol Biol. 2000 Dec 15;304(5):723-9. [PubMed:11124022 ]
Lee WZ, Tolman WB: Toward synthetic analogues of linked redox and catalytic multimetal sites in proteins: a model of the histidine-cysteine bridged dicopper array. Inorg Chem. 2002 Nov 4;41(22):5656-8. [PubMed:12401068 ]
Jenkins LM, Durell SR, Maynard AT, Stahl SJ, Inman JK, Appella E, Legault P, Omichinski JG: Comparison of the specificity of interaction of cellular and viral zinc-binding domains with 2-mercaptobenzamide thioesters. J Am Chem Soc. 2006 Sep 13;128(36):11964-76. [PubMed:16953638 ]
Kong HJ, Moon JH, Han YH, Nam BH, Kim YO, Kim WJ, Kim DG, Kim HS, Kim JH, Kim BS, Lee SJ: PoCRIP1, Paralichthys olivaceus cysteine-rich intestinal protein 1: molecular characterization, expression analysis upon Edwardsiella tarda challenge and a possible role in the immune regulation. Fish Shellfish Immunol. 2011 Mar;30(3):917-22. doi: 10.1016/j.fsi.2011.01.017. Epub 2011 Feb 1. [PubMed:21288490 ]

Showing metabocard for Histidylcysteine (HMDB0028882)

MOL for HMDB0028882 (Histidylcysteine)

3D MOL for HMDB0028882 (Histidylcysteine)

3D SDF for HMDB0028882 (Histidylcysteine)

3D-SDF for HMDB0028882 (Histidylcysteine)

PDB for HMDB0028882 (Histidylcysteine)

3D PDB for HMDB0028882 (Histidylcysteine)

SMILES for HMDB0028882 (Histidylcysteine)

INCHI for HMDB0028882 (Histidylcysteine)

Structure for HMDB0028882 (Histidylcysteine)

3D Structure for HMDB0028882 (Histidylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra