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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:54 UTC

Update Date

2021-09-14 15:37:01 UTC

HMDB ID

HMDB0028894

Secondary Accession Numbers

HMDB28894

Metabolite Identification

Common Name

Histidylserine

Description

Histidylserine is a dipeptide composed of histidine and serine. 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

HMDB0028894
     RDKit          3D
Histidylserine
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.0131   -3.3602    0.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -1.8791    0.4085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1485   -1.2916   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.1583   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    0.9056    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    2.1837    0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    2.2964   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    1.0470   -1.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -1.4108   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -2.2369   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.1027    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.2895   -0.5087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0550    0.5135    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.6533    1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    1.5823   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    2.1823   -1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    2.1283   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -3.5532   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -3.6166    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.7388    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -1.7970    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -1.5938   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.5102    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    2.9740    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    3.2128   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.6066    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -0.5273   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.8329    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    1.3335    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.4877    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    1.4922   -2.2088 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


  Mrv1652304062013492D          

 17 17  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  2  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 O   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
10002.4555 9998.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  1  0  0  0
 15 16  1  0  0  0  0
  6 17  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028894

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
KRBMQYPTDYSENE-BQBZGAKWSA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.235

> <EXACT_MASS>
242.101504947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.21718689302793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.8015213268207075

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.366120869915274

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.227276888166671

> <JCHEM_PKA_STRONGEST_BASIC>
7.838422795626286

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
56.3344

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028894
     RDKit          3D
Histidylserine
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.0131   -3.3602    0.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -1.8791    0.4085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1485   -1.2916   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.1583   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    0.9056    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    2.1837    0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    2.2964   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    1.0470   -1.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -1.4108   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -2.2369   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.1027    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.2895   -0.5087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0550    0.5135    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.6533    1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    1.5823   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    2.1823   -1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    2.1283   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -3.5532   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -3.6166    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.7388    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -1.7970    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -1.5938   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.5102    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    2.9740    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    3.2128   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.6066    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -0.5273   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.8329    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    1.3335    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.4877    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    1.4922   -2.2088 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    8664.5778667.042   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  O   UNK     0    8672.5878667.042   0.000  0.00  0.00           O+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    8671.2508664.733   0.000  0.00  0.00           O+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   17    7                                                  
CONECT    7    6                                                            
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                                                       
CONECT   16   15                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0028894
HETATM    1  N1  UNL     1       1.013  -3.360   0.247  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.924  -1.879   0.409  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.149  -1.292  -0.187  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.293   0.158  -0.140  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.867   0.906   0.898  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.829   2.184   0.548  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.262   2.296  -0.658  1.00  0.00           C  
HETATM    8  N3  UNL     1       1.933   1.047  -1.080  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.355  -1.411  -0.122  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.084  -2.237  -0.771  1.00  0.00           O  
HETATM   11  N4  UNL     1      -0.855  -0.103   0.035  1.00  0.00           N  
HETATM   12  C7  UNL     1      -2.153   0.290  -0.509  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.055   0.514   0.709  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.164  -0.653   1.463  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.018   1.582  -1.173  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.930   2.182  -1.197  1.00  0.00           O  
HETATM   17  O4  UNL     1      -3.156   2.128  -1.783  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.238  -3.553  -0.753  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.868  -3.617   0.825  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.966  -1.739   1.513  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.056  -1.797   0.223  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.152  -1.594  -1.279  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.264   0.510   1.809  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.188   2.974   1.127  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.097   3.213  -1.196  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.299   0.607   0.546  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.584  -0.527  -1.124  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.072   0.833   0.400  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.631   1.333   1.326  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.918  -0.488   2.104  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.825   1.492  -2.209  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

HMDB0028894
     RDKit          3D
Histidylserine
 31 31  0  0  0  0  0  0  0  0999 V2000
    1.0131   -3.3602    0.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -1.8791    0.4085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1485   -1.2916   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.1583   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    0.9056    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    2.1837    0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    2.2964   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    1.0470   -1.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -1.4108   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -2.2369   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.1027    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.2895   -0.5087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0550    0.5135    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.6533    1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    1.5823   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    2.1823   -1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    2.1283   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -3.5532   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -3.6166    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.7388    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -1.7970    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -1.5938   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.5102    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    2.9740    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    3.2128   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.6066    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -0.5273   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.8329    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    1.3335    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.4877    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    1.4922   -2.2088 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
Histidinyl-serine	ChEBI
HS	ChEBI
L-His-L-ser	ChEBI
H-S Dipeptide	HMDB
HS Dipeptide	HMDB
His-ser	HMDB
Histidine serine dipeptide	HMDB
Histidine-serine dipeptide	HMDB
Histidinylserine	HMDB
Histidyl-serine	HMDB
L-Histidinyl-L-serine	HMDB
L-Histidyl-L-serine	HMDB
N-Histidinylserine	HMDB
N-Histidylserine	HMDB
N-L-Histidinyl-L-serine	HMDB
N-L-Histidyl-L-serine	HMDB
Histidylserine	ChEBI

Chemical Formula

C₉H₁₄N₄O₄

Average Molecular Weight

242.235

Monoisotopic Molecular Weight

242.101504947

IUPAC Name

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

Traditional Name

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

CAS Registry Number

21438-60-8

SMILES

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

InChI Identifier

InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1

InChI Key

KRBMQYPTDYSENE-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
Serine or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Beta-hydroxy acid
Aralkylamine
Fatty amide
Hydroxy acid
Fatty acyl
Heteroaromatic compound
Azole
Imidazole
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Primary aliphatic amine
Organic salt
Hydrocarbon derivative
Amine
Organic zwitterion
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:74056 )

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	-4.92	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.6 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.33 m³·mol⁻¹	ChemAxon
Polarizability	23.22 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]+	153.359	30932474
DeepCCS	[M-H]-	150.963	30932474
DeepCCS	[M-2H]-	184.05	30932474
DeepCCS	[M+Na]+	159.329	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidylserine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CO)C(O)=O	3363.5	Standard polar	33892256
Histidylserine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CO)C(O)=O	2222.0	Standard non polar	33892256
Histidylserine	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CO)C(O)=O	2672.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidylserine,1TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2461.3	Semi standard non polar	33892256
Histidylserine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2440.3	Semi standard non polar	33892256
Histidylserine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO)C(=O)O	2500.3	Semi standard non polar	33892256
Histidylserine,1TMS,isomer #4	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CO)C(=O)O)=C1	2552.0	Semi standard non polar	33892256
Histidylserine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CO)C(=O)O	2345.3	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2423.2	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2404.3	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CO)C(=O)O	2464.6	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2500.8	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2399.6	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #4	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2546.7	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2498.4	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2341.9	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2553.1	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C	2602.9	Semi standard non polar	33892256
Histidylserine,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO)C(=O)O	2601.8	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2470.3	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2420.7	Standard non polar	33892256
Histidylserine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2388.2	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2427.6	Standard non polar	33892256
Histidylserine,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2455.6	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2397.8	Standard non polar	33892256
Histidylserine,3TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C	2727.5	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C	2529.7	Standard non polar	33892256
Histidylserine,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](CO)C(=O)O	2501.5	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O	2551.4	Standard non polar	33892256
Histidylserine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2511.8	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	2467.3	Standard non polar	33892256
Histidylserine,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2386.4	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2341.8	Standard non polar	33892256
Histidylserine,3TMS,isomer #3	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2540.4	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #3	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2347.3	Standard non polar	33892256
Histidylserine,3TMS,isomer #4	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2571.7	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #4	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2565.5	Standard non polar	33892256
Histidylserine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2583.4	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	2475.9	Standard non polar	33892256
Histidylserine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2433.4	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2479.6	Standard non polar	33892256
Histidylserine,3TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2519.1	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2421.4	Standard non polar	33892256
Histidylserine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2560.5	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2484.6	Standard non polar	33892256
Histidylserine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2592.6	Semi standard non polar	33892256
Histidylserine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	2388.8	Standard non polar	33892256
Histidylserine,4TMS,isomer #1	C[Si](C)(C)OC[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	2523.1	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #1	C[Si](C)(C)OC[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	2519.5	Standard non polar	33892256
Histidylserine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2512.8	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2478.5	Standard non polar	33892256
Histidylserine,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](CO)C(=O)O	2625.4	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O	2619.7	Standard non polar	33892256
Histidylserine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2577.1	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2440.7	Standard non polar	33892256
Histidylserine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2420.2	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2459.6	Standard non polar	33892256
Histidylserine,4TMS,isomer #4	C[Si](C)(C)OC[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	2500.5	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #4	C[Si](C)(C)OC[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	2420.8	Standard non polar	33892256
Histidylserine,4TMS,isomer #5	C[Si](C)(C)OC[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	2545.7	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #5	C[Si](C)(C)OC[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	2582.8	Standard non polar	33892256
Histidylserine,4TMS,isomer #6	C[Si](C)(C)OC[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	2720.3	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #6	C[Si](C)(C)OC[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	2600.4	Standard non polar	33892256
Histidylserine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2554.6	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2514.7	Standard non polar	33892256
Histidylserine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2519.4	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2547.6	Standard non polar	33892256
Histidylserine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2709.3	Semi standard non polar	33892256
Histidylserine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2538.2	Standard non polar	33892256
Histidylserine,5TMS,isomer #1	C[Si](C)(C)OC[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	2596.4	Semi standard non polar	33892256
Histidylserine,5TMS,isomer #1	C[Si](C)(C)OC[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	2565.7	Standard non polar	33892256
Histidylserine,5TMS,isomer #2	C[Si](C)(C)OC[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	2681.9	Semi standard non polar	33892256
Histidylserine,5TMS,isomer #2	C[Si](C)(C)OC[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	2582.4	Standard non polar	33892256
Histidylserine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2550.8	Semi standard non polar	33892256
Histidylserine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2513.9	Standard non polar	33892256
Histidylserine,5TMS,isomer #4	C[Si](C)(C)OC[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	2682.5	Semi standard non polar	33892256
Histidylserine,5TMS,isomer #4	C[Si](C)(C)OC[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	2654.2	Standard non polar	33892256
Histidylserine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CO)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	2652.8	Semi standard non polar	33892256
Histidylserine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CO)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	2627.3	Standard non polar	33892256
Histidylserine,6TMS,isomer #1	C[Si](C)(C)OC[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	2725.6	Semi standard non polar	33892256
Histidylserine,6TMS,isomer #1	C[Si](C)(C)OC[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	2649.6	Standard non polar	33892256
Histidylserine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O	2691.4	Semi standard non polar	33892256
Histidylserine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=C[NH]C=N1	2680.7	Semi standard non polar	33892256
Histidylserine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO)C(=O)O	2717.4	Semi standard non polar	33892256
Histidylserine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CO)C(=O)O)=C1	2834.8	Semi standard non polar	33892256
Histidylserine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CO)C(=O)O	2626.1	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2896.0	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2871.9	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O	2980.9	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2916.0	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2878.3	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3051.1	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2937.7	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2843.6	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3054.8	Semi standard non polar	33892256
Histidylserine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	3036.8	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O	3089.2	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3133.8	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2999.3	Standard non polar	33892256
Histidylserine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.4	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.2	Standard non polar	33892256
Histidylserine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3165.8	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	2962.2	Standard non polar	33892256
Histidylserine,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](CO)C(=O)O)[Si](C)(C)C(C)(C)C	3414.3	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O)[Si](C)(C)C(C)(C)C	3069.7	Standard non polar	33892256
Histidylserine,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](CO)C(=O)O	3178.1	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O	3088.2	Standard non polar	33892256
Histidylserine,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](CO)C(=O)O)[Si](C)(C)C(C)(C)C	3216.5	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O)[Si](C)(C)C(C)(C)C	3021.3	Standard non polar	33892256
Histidylserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	3095.8	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	2917.4	Standard non polar	33892256
Histidylserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	3230.1	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[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	2929.0	Standard non polar	33892256
Histidylserine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3248.6	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3103.4	Standard non polar	33892256
Histidylserine,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](CO[Si](C)(C)C(C)(C)C)C(=O)O	3256.4	Semi standard non polar	33892256
Histidylserine,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](CO[Si](C)(C)C(C)(C)C)C(=O)O	3040.5	Standard non polar	33892256
Histidylserine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3110.2	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3020.3	Standard non polar	33892256
Histidylserine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[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	3216.1	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[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	2968.0	Standard non polar	33892256
Histidylserine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.2	Semi standard non polar	33892256
Histidylserine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.6	Standard non polar	33892256
Histidylserine,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](CO)C(=O)O[Si](C)(C)C(C)(C)C	3258.9	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O[Si](C)(C)C(C)(C)C	2977.9	Standard non polar	33892256
Histidylserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	3456.1	Semi standard non polar	33892256
Histidylserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	3193.6	Standard non polar	33892256
Histidylserine,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](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3390.5	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.7	Standard non polar	33892256
Histidylserine,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](CO)C(=O)O	3534.3	Semi standard non polar	33892256
Histidylserine,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](CO)C(=O)O	3299.9	Standard non polar	33892256
Histidylserine,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](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3421.7	Semi standard non polar	33892256
Histidylserine,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](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3163.7	Standard non polar	33892256
Histidylserine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3300.8	Semi standard non polar	33892256
Histidylserine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3132.2	Standard non polar	33892256
Histidylserine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3380.9	Semi standard non polar	33892256
Histidylserine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3121.8	Standard non polar	33892256
Histidylserine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	3424.2	Semi standard non polar	33892256
Histidylserine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[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	3237.9	Standard non polar	33892256
Histidylserine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	3599.4	Semi standard non polar	33892256
Histidylserine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[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	3286.1	Standard non polar	33892256
Histidylserine,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](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3429.7	Semi standard non polar	33892256
Histidylserine,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](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3200.0	Standard non polar	33892256
Histidylserine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3385.9	Semi standard non polar	33892256
Histidylserine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3229.3	Standard non polar	33892256
Histidylserine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3585.2	Semi standard non polar	33892256
Histidylserine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3253.6	Standard non polar	33892256
Histidylserine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	3640.9	Semi standard non polar	33892256
Histidylserine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[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	3360.0	Standard non polar	33892256
Histidylserine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	3761.5	Semi standard non polar	33892256
Histidylserine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[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	3409.4	Standard non polar	33892256
Histidylserine,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](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3589.1	Semi standard non polar	33892256
Histidylserine,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](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3349.5	Standard non polar	33892256
Histidylserine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3752.5	Semi standard non polar	33892256
Histidylserine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[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	3457.3	Standard non polar	33892256
Histidylserine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3713.8	Semi standard non polar	33892256
Histidylserine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)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	3467.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylserine 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 - Histidylserine 10V, Negative-QTOF	splash10-006x-2590000000-5147b11ff894580da805	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylserine 20V, Negative-QTOF	splash10-00di-9610000000-4bb52b07995039aefe09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylserine 40V, Negative-QTOF	splash10-0006-9000000000-39a157b6843d03d73b1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylserine 10V, Positive-QTOF	splash10-03dl-0970000000-591c8b1c41c991c782cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylserine 20V, Positive-QTOF	splash10-03di-7900000000-3818328e418a3eda31ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylserine 40V, Positive-QTOF	splash10-03ec-9500000000-687f8424617b8c998981	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

FDB111923

KNApSAcK ID

Not Available

Chemspider ID

5360951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6992829

PDB ID

Not Available

ChEBI ID

74056

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

Reddy PR, Mohan SK, Rao KS: Ternary zinc(II)-dipeptide complexes for the hydrolytic cleavage of DNA at physiological pH. Chem Biodivers. 2005 May;2(5):672-83. [PubMed:17192010 ]
Ho PH, Stroobants K, Parac-Vogt TN: Hydrolysis of serine-containing peptides at neutral pH promoted by [MoO4]2- oxyanion. Inorg Chem. 2011 Dec 5;50(23):12025-33. doi: 10.1021/ic2015034. Epub 2011 Oct 31. [PubMed:22040112 ]
Reddy PR, Manjula P: Mixed-ligand copper(II)-phenanthroline-dipeptide complexes: synthesis, characterization, and DNA-cleavage properties. Chem Biodivers. 2007 Mar;4(3):468-80. [PubMed:17372949 ]

Showing metabocard for Histidylserine (HMDB0028894)

MOL for HMDB0028894 (Histidylserine)

3D MOL for HMDB0028894 (Histidylserine)

3D SDF for HMDB0028894 (Histidylserine)

3D-SDF for HMDB0028894 (Histidylserine)

PDB for HMDB0028894 (Histidylserine)

3D PDB for HMDB0028894 (Histidylserine)

SMILES for HMDB0028894 (Histidylserine)

INCHI for HMDB0028894 (Histidylserine)

Structure for HMDB0028894 (Histidylserine)

3D Structure for HMDB0028894 (Histidylserine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra