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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:53 UTC

Update Date

2021-09-14 15:46:18 UTC

HMDB ID

HMDB0028891

Secondary Accession Numbers

HMDB28891

Metabolite Identification

Common Name

Histidylmethionine

Description

Histidylmethionine is a dipeptide composed of histidine and methionine. 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

HMDB0028891
     RDKit          3D
Histidylmethionine
 37 37  0  0  0  0  0  0  0  0999 V2000
    2.5724    1.6200   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.2423    0.0177 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -0.2734    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.5215   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -1.8375    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8630   -0.8202    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.0379   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.1286   -0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -0.0522   -0.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4218   -0.5365   -1.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    0.4380    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.4223    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    1.0773    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    2.1876    0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    3.2290    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    2.7590    0.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -2.0861    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -1.4503    2.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.0263    2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    1.3035   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.1648   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    2.7230   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.3432    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.2128   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -2.4159   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -1.4090   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -2.7699    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    0.0565    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    0.8431   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -1.0805   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.1162   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.3963    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.9333    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.0697    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    2.2696    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    4.2788    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -3.1036    3.4059 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  0
  9 29  1  6
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
M  END


  Mrv1652304062013492D          

 19 19  0  0  0  0            999 V2000
 9998.880610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9999.7892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.309310000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0248 9999.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.742510000.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.4560 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.171610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.309310001.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9998.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.494910000.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8275 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0824 9999.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9074 9999.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1623 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.743510001.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.458510001.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.029610001.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8856 9999.7879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10004.600510000.1996    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  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028891

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O3S/c1-19-3-2-9(11(17)18)15-10(16)8(12)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1

> <INCHI_KEY>
AYIZHKDZYOSOGY-IUCAKERBSA-N

> <FORMULA>
C11H18N4O3S

> <MOLECULAR_WEIGHT>
286.35

> <EXACT_MASS>
286.10996163

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.465029283274013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.1020186876159928

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.920393701130699

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.500519194891263

> <JCHEM_PKA_STRONGEST_BASIC>
7.838531187282672

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
71.87939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028891
     RDKit          3D
Histidylmethionine
 37 37  0  0  0  0  0  0  0  0999 V2000
    2.5724    1.6200   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.2423    0.0177 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -0.2734    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.5215   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -1.8375    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8630   -0.8202    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.0379   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.1286   -0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -0.0522   -0.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4218   -0.5365   -1.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    0.4380    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.4223    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    1.0773    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    2.1876    0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    3.2290    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    2.7590    0.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -2.0861    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -1.4503    2.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.0263    2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    1.3035   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.1648   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    2.7230   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.3432    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.2128   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -2.4159   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -1.4090   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -2.7699    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    0.0565    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    0.8431   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -1.0805   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.1162   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.3963    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.9333    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.0697    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    2.2696    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    4.2788    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -3.1036    3.4059 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  0
  9 29  1  6
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  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    8664.5778667.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.9118666.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.2448667.042   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.5808666.273   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8669.9198667.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.2518666.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.5878667.042   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8667.2448668.582   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    8665.9118664.732   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8661.9908667.196   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8660.7458666.291   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8661.2208664.826   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8662.7608664.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.2368666.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.9218668.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8671.2568669.351   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8668.5898669.354   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0    8673.9208666.271   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0    8675.2548667.039   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6   18                                                       
CONECT    8    3                                                            
CONECT    9    2                                                            
CONECT   10   11   14                                                       
CONECT   11   12   10                                                       
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   10    1                                                  
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0028891
HETATM    1  C1  UNL     1       2.572   1.620  -1.708  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.911   1.242   0.018  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.837  -0.273   0.226  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.124  -1.521  -0.168  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.874  -1.837   0.600  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.863  -0.820   0.488  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.274  -1.038  -0.307  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.398  -2.129  -0.917  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.364  -0.052  -0.483  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.422  -0.536  -1.339  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.921   0.438   0.821  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.013   1.422   0.616  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.357   1.077   0.507  1.00  0.00           C  
HETATM   14  N3  UNL     1      -5.097   2.188   0.327  1.00  0.00           N  
HETATM   15  C10 UNL     1      -4.233   3.229   0.320  1.00  0.00           C  
HETATM   16  N4  UNL     1      -2.971   2.759   0.496  1.00  0.00           N  
HETATM   17  C11 UNL     1       2.142  -2.086   2.031  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.524  -1.450   2.898  1.00  0.00           O  
HETATM   19  O3  UNL     1       3.080  -3.026   2.465  1.00  0.00           O  
HETATM   20  H1  UNL     1       1.555   1.304  -2.008  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.325   1.165  -2.390  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.606   2.723  -1.834  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.145  -0.343   1.305  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.805  -0.213  -0.344  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.811  -2.416  -0.169  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.871  -1.409  -1.267  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.441  -2.770   0.110  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.023   0.057   1.037  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.900   0.843  -0.986  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.014  -1.080  -2.133  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.106  -1.116  -0.786  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.335  -0.396   1.429  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.165   0.933   1.456  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.730   0.070   0.562  1.00  0.00           H  
HETATM   35  H16 UNL     1      -6.123   2.270   0.212  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.472   4.279   0.198  1.00  0.00           H  
HETATM   37  H18 UNL     1       3.385  -3.104   3.406  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   17   27
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    9   10   11   29
CONECT   10   30   31
CONECT   11   12   32   33
CONECT   12   13   13   16
CONECT   13   14   34
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   17   18   18   19
CONECT   19   37
END

HMDB0028891
     RDKit          3D
Histidylmethionine
 37 37  0  0  0  0  0  0  0  0999 V2000
    2.5724    1.6200   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.2423    0.0177 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -0.2734    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.5215   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -1.8375    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8630   -0.8202    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.0379   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.1286   -0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -0.0522   -0.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4218   -0.5365   -1.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    0.4380    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.4223    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    1.0773    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    2.1876    0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    3.2290    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    2.7590    0.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -2.0861    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -1.4503    2.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.0263    2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    1.3035   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.1648   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    2.7230   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.3432    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.2128   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -2.4159   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -1.4090   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -2.7699    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    0.0565    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    0.8431   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -1.0805   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.1162   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.3963    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.9333    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.0697    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    2.2696    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    4.2788    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -3.1036    3.4059 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  0
  9 29  1  6
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Histidinyl-methionine	ChEBI
HM	ChEBI
L-His-L-met	ChEBI
H-m Dipeptide	HMDB
HM Dipeptide	HMDB
His-met	HMDB
Histidine methionine dipeptide	HMDB
Histidine-methionine dipeptide	HMDB
Histidinylmethionine	HMDB
Histidyl-methionine	HMDB
L-Histidinyl-L-methionine	HMDB
L-Histidyl-L-methionine	HMDB
N-Histidinylmethionine	HMDB
N-Histidylmethionine	HMDB
N-L-Histidinyl-L-methionine	HMDB
N-L-Histidyl-L-methionine	HMDB
Histidylmethionine	ChEBI

Chemical Formula

C₁₁H₁₈N₄O₃S

Average Molecular Weight

286.35

Monoisotopic Molecular Weight

286.10996163

IUPAC Name

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

Traditional Name

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

CAS Registry Number

2488-11-1

SMILES

CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O

InChI Identifier

InChI=1S/C11H18N4O3S/c1-19-3-2-9(11(17)18)15-10(16)8(12)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1

InChI Key

AYIZHKDZYOSOGY-IUCAKERBSA-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
Methionine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Thia fatty acid
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Secondary carboxylic acid amide
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organic zwitterion
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organooxygen compound
Amine
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic salt
Organosulfur compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:74053 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028891)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.45	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.8 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.88 m³·mol⁻¹	ChemAxon
Polarizability	29.47 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]+	169.741	30932474
DeepCCS	[M-H]-	167.383	30932474
DeepCCS	[M-2H]-	200.27	30932474
DeepCCS	[M+Na]+	175.834	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.41 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0221 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.91 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	427.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	418.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	45.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	305.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	262.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	975.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	623.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	43.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	637.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	551.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	733.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	327.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	3477.4	Standard polar	33892256
Histidylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	2440.8	Standard non polar	33892256
Histidylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC=N1)C(O)=O	2837.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidylmethionine,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2636.2	Semi standard non polar	33892256
Histidylmethionine,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O	2696.6	Semi standard non polar	33892256
Histidylmethionine,1TMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2559.0	Semi standard non polar	33892256
Histidylmethionine,1TMS,isomer #4	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2790.6	Semi standard non polar	33892256
Histidylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2673.9	Semi standard non polar	33892256
Histidylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2625.4	Standard non polar	33892256
Histidylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2547.4	Semi standard non polar	33892256
Histidylmethionine,2TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2533.4	Standard non polar	33892256
Histidylmethionine,2TMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2774.4	Semi standard non polar	33892256
Histidylmethionine,2TMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2515.3	Standard non polar	33892256
Histidylmethionine,2TMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2599.9	Semi standard non polar	33892256
Histidylmethionine,2TMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2655.3	Standard non polar	33892256
Histidylmethionine,2TMS,isomer #5	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	2810.2	Semi standard non polar	33892256
Histidylmethionine,2TMS,isomer #5	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O	2633.2	Standard non polar	33892256
Histidylmethionine,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2756.8	Semi standard non polar	33892256
Histidylmethionine,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2775.4	Standard non polar	33892256
Histidylmethionine,2TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2673.5	Semi standard non polar	33892256
Histidylmethionine,2TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2584.7	Standard non polar	33892256
Histidylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2590.9	Semi standard non polar	33892256
Histidylmethionine,3TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C)[Si](C)(C)C	2636.1	Standard non polar	33892256
Histidylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2798.5	Semi standard non polar	33892256
Histidylmethionine,3TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2607.9	Standard non polar	33892256
Histidylmethionine,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2713.0	Semi standard non polar	33892256
Histidylmethionine,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2710.9	Standard non polar	33892256
Histidylmethionine,3TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2677.2	Semi standard non polar	33892256
Histidylmethionine,3TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2593.4	Standard non polar	33892256
Histidylmethionine,3TMS,isomer #5	CSCC[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	2724.7	Semi standard non polar	33892256
Histidylmethionine,3TMS,isomer #5	CSCC[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	2666.5	Standard non polar	33892256
Histidylmethionine,3TMS,isomer #6	CSCC[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	2695.2	Semi standard non polar	33892256
Histidylmethionine,3TMS,isomer #6	CSCC[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	2748.8	Standard non polar	33892256
Histidylmethionine,3TMS,isomer #7	CSCC[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	2904.6	Semi standard non polar	33892256
Histidylmethionine,3TMS,isomer #7	CSCC[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	2761.7	Standard non polar	33892256
Histidylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[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	2728.5	Semi standard non polar	33892256
Histidylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[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	2680.3	Standard non polar	33892256
Histidylmethionine,4TMS,isomer #2	CSCC[C@@H](C(=O)O[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	2728.3	Semi standard non polar	33892256
Histidylmethionine,4TMS,isomer #2	CSCC[C@@H](C(=O)O[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	2739.5	Standard non polar	33892256
Histidylmethionine,4TMS,isomer #3	CSCC[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[Si](C)(C)C	2871.0	Semi standard non polar	33892256
Histidylmethionine,4TMS,isomer #3	CSCC[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[Si](C)(C)C	2754.7	Standard non polar	33892256
Histidylmethionine,4TMS,isomer #4	CSCC[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	2829.7	Semi standard non polar	33892256
Histidylmethionine,4TMS,isomer #4	CSCC[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	2812.5	Standard non polar	33892256
Histidylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[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	2864.1	Semi standard non polar	33892256
Histidylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[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	2818.5	Standard non polar	33892256
Histidylmethionine,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2866.9	Semi standard non polar	33892256
Histidylmethionine,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O	2898.3	Semi standard non polar	33892256
Histidylmethionine,1TBDMS,isomer #3	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2800.6	Semi standard non polar	33892256
Histidylmethionine,1TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3030.2	Semi standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3125.1	Semi standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3017.9	Standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[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	3050.2	Semi standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #2	CSCC[C@@H](C(=O)O[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	2926.4	Standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3263.6	Semi standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2918.9	Standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #4	CSCC[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	3054.0	Semi standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #4	CSCC[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	3019.2	Standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #5	CSCC[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)C(=O)O	3259.2	Semi standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #5	CSCC[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)C(=O)O	3015.8	Standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #6	CSCC[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	3213.0	Semi standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #6	CSCC[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	3125.6	Standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #7	CSCC[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	3166.8	Semi standard non polar	33892256
Histidylmethionine,2TBDMS,isomer #7	CSCC[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	2951.6	Standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[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	3271.8	Semi standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #1	CSCC[C@@H](C(=O)O[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	3156.2	Standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #2	CSCC[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)C(=O)O[Si](C)(C)C(C)(C)C	3458.3	Semi standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #2	CSCC[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)C(=O)O[Si](C)(C)C(C)(C)C	3184.8	Standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #3	CSCC[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[Si](C)(C)C(C)(C)C	3433.1	Semi standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #3	CSCC[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[Si](C)(C)C(C)(C)C	3225.4	Standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #4	CSCC[C@@H](C(=O)O[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	3370.8	Semi standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #4	CSCC[C@@H](C(=O)O[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	3136.9	Standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #5	CSCC[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	3409.2	Semi standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #5	CSCC[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	3198.0	Standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #6	CSCC[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	3372.5	Semi standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #6	CSCC[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	3248.8	Standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #7	CSCC[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	3602.2	Semi standard non polar	33892256
Histidylmethionine,3TBDMS,isomer #7	CSCC[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	3287.3	Standard non polar	33892256
Histidylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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	3578.9	Semi standard non polar	33892256
Histidylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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	3364.4	Standard non polar	33892256
Histidylmethionine,4TBDMS,isomer #2	CSCC[C@@H](C(=O)O[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	3605.8	Semi standard non polar	33892256
Histidylmethionine,4TBDMS,isomer #2	CSCC[C@@H](C(=O)O[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	3376.2	Standard non polar	33892256
Histidylmethionine,4TBDMS,isomer #3	CSCC[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[Si](C)(C)C(C)(C)C	3777.8	Semi standard non polar	33892256
Histidylmethionine,4TBDMS,isomer #3	CSCC[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[Si](C)(C)C(C)(C)C	3436.2	Standard non polar	33892256
Histidylmethionine,4TBDMS,isomer #4	CSCC[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	3740.2	Semi standard non polar	33892256
Histidylmethionine,4TBDMS,isomer #4	CSCC[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	3463.1	Standard non polar	33892256
Histidylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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)[Si](C)(C)C(C)(C)C	3937.3	Semi standard non polar	33892256
Histidylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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)[Si](C)(C)C(C)(C)C	3618.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylmethionine 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 - Histidylmethionine 10V, Negative-QTOF	splash10-000i-0090000000-f44e68032047a6874c6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylmethionine 20V, Negative-QTOF	splash10-0002-9540000000-a38c945abc974732cbab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylmethionine 40V, Negative-QTOF	splash10-0005-9100000000-415e160943af75f64fba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylmethionine 10V, Positive-QTOF	splash10-000i-0490000000-8715b20c3180936149ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylmethionine 20V, Positive-QTOF	splash10-03dr-3940000000-e7fd2a4bb6fd6d8787fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylmethionine 40V, Positive-QTOF	splash10-03di-9400000000-9dcb5204bd52c11ab3ff	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111920

KNApSAcK ID

Not Available

Chemspider ID

5730867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7408103

PDB ID

Not Available

ChEBI ID

74053

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

Milovic NM, Kostic NM: Palladium(II) complexes, as synthetic peptidases, regioselectively cleave the second peptide bond "upstream" from methionine and histidine side chains. J Am Chem Soc. 2002 May 1;124(17):4759-69. [PubMed:11971725 ]
Milovic NM, Dutca LM, Kostic NM: Transition-metal complexes as enzyme-like reagents for protein cleavage: complex cis-[Pt(en)(H2O)2]2+ as a new methionine-specific protease. Chemistry. 2003 Oct 17;9(20):5097-106. [PubMed:14562327 ]

Showing metabocard for Histidylmethionine (HMDB0028891)

MOL for HMDB0028891 (Histidylmethionine)

3D MOL for HMDB0028891 (Histidylmethionine)

3D SDF for HMDB0028891 (Histidylmethionine)

3D-SDF for HMDB0028891 (Histidylmethionine)

PDB for HMDB0028891 (Histidylmethionine)

3D PDB for HMDB0028891 (Histidylmethionine)

SMILES for HMDB0028891 (Histidylmethionine)

INCHI for HMDB0028891 (Histidylmethionine)

Structure for HMDB0028891 (Histidylmethionine)

3D Structure for HMDB0028891 (Histidylmethionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra