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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:28 UTC

Update Date

2021-09-14 15:41:43 UTC

HMDB ID

HMDB0029041

Secondary Accession Numbers

HMDB29041

Metabolite Identification

Common Name

Serylhistidine

Description

Serylhistidine, also known as S-H or L-ser-L-his, 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. Serylhistidine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make serylhistidine a potential biomarker for the consumption of these foods. Serylhistidine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Serylhistidine.

Structure

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

HMDB0029041
     RDKit          3D
Serylhistidine
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.2077   -1.7185    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.2971    0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1037    0.2347   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    1.6260   -0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.3831    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.6291    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.4207    0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.1685    0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2576   -0.3041   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517    0.2013   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.1180   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.5007   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    1.2247   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    1.0319    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -0.4475    1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.3114    2.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.1429    2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -2.0684    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.9524   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -0.0818    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -0.1824   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   -0.0631   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.9149    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -1.4584    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    1.2518    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.0295   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -1.4079   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -0.7749   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    0.4597   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.8305    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    0.2629    3.3094 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  1
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 17 31  1  0
M  END


  Mrv1652304062014112D          

 17 17  0  0  0  0            999 V2000
 2500.6653 2500.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.6653 2499.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3860 2499.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1004 2499.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3860 2498.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.6715 2498.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9570 2498.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1004 2498.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9509 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3798 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0942 2500.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3798 2501.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5645 2501.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8971 2500.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1520 2499.8378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9770 2499.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2319 2500.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 16 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029041

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YZMPDHTZJJCGEI-BQBZGAKWSA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.235

> <EXACT_MASS>
242.101504947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.79940821607855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.864612242182938

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.705230703533733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2368709060678342

> <JCHEM_PKA_STRONGEST_BASIC>
7.870652676556493

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
56.334399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029041
     RDKit          3D
Serylhistidine
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.2077   -1.7185    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.2971    0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1037    0.2347   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    1.6260   -0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.3831    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.6291    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.4207    0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.1685    0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2576   -0.3041   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517    0.2013   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.1180   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.5007   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    1.2247   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    1.0319    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -0.4475    1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.3114    2.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.1429    2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -2.0684    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.9524   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -0.0818    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -0.1824   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   -0.0631   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.9149    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -1.4584    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    1.2518    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.0295   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -1.4079   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -0.7749   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    0.4597   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.8305    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    0.2629    3.3094 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  1
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 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    4667.9094667.811   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4667.9094666.271   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4669.2544665.526   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4670.5874666.294   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4669.2544663.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4667.9204663.214   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4666.5864663.986   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4670.5874663.214   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4666.5754668.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4669.2424668.579   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4670.5764667.811   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4669.2424670.119   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0    4663.9874668.734   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    4662.7414667.828   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    4663.2174666.364   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    4664.7574666.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4665.2334667.828   0.000  0.00  0.00           C+0
CONECT    1    2    9   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1   17                                                       
CONECT   10    1   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14   17                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   17   15                                                       
CONECT   17   16   13    9                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0029041
HETATM    1  N1  UNL     1       3.208  -1.718   0.065  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.357  -0.297   0.171  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.104   0.235  -1.035  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.254   1.626  -0.938  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.054   0.383   0.370  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.998   1.629   0.482  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.892  -0.421   0.428  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.448   0.168   0.624  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.258  -0.304  -0.546  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.652   0.201  -0.547  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.615  -0.118  -1.508  1.00  0.00           C  
HETATM   12  N3  UNL     1      -4.751   0.501  -1.232  1.00  0.00           N  
HETATM   13  C8  UNL     1      -4.567   1.225  -0.109  1.00  0.00           C  
HETATM   14  N4  UNL     1      -3.294   1.032   0.290  1.00  0.00           N  
HETATM   15  C9  UNL     1      -0.999  -0.447   1.855  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.271  -1.311   2.455  1.00  0.00           O  
HETATM   17  O4  UNL     1      -2.246  -0.143   2.390  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.825  -2.068   0.971  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.576  -1.952  -0.733  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.009  -0.082   1.064  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.134  -0.182  -0.982  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.661  -0.063  -1.990  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.306   1.915   0.004  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.911  -1.458   0.338  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.381   1.252   0.708  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.809   0.030  -1.526  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.298  -1.408  -0.621  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.420  -0.775  -2.336  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.655   0.460  -1.767  1.00  0.00           H  
HETATM   30  H13 UNL     1      -5.338   1.831   0.343  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.286   0.263   3.309  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    5   20
CONECT    3    4   21   22
CONECT    4   23
CONECT    5    6    6    7
CONECT    7    8   24
CONECT    8    9   15   25
CONECT    9   10   26   27
CONECT   10   11   11   14
CONECT   11   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   15   16   16   17
CONECT   17   31
END

HMDB0029041
     RDKit          3D
Serylhistidine
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.2077   -1.7185    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.2971    0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1037    0.2347   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    1.6260   -0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.3831    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.6291    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.4207    0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.1685    0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2576   -0.3041   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517    0.2013   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.1180   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.5007   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    1.2247   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    1.0319    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -0.4475    1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.3114    2.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.1429    2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -2.0684    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.9524   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -0.0818    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -0.1824   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   -0.0631   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.9149    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -1.4584    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    1.2518    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.0295   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -1.4079   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -0.7749   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    0.4597   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.8305    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    0.2629    3.3094 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  1
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 17 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Ser-L-his	ChEBI
S-H	ChEBI
SH	ChEBI
L-Seryl-L-histidine	HMDB
N-L-Seryl-L-histidine	HMDB
N-Serylhistidine	HMDB
S-H Dipeptide	HMDB
SH Dipeptide	HMDB
Ser-his	HMDB
Serine histidine dipeptide	HMDB
Serine-histidine dipeptide	HMDB
Serinyl-histidine	HMDB
Serinylhistidine	HMDB
Seryl-histidine	HMDB
Serylhistidine	ChEBI

Chemical Formula

C₉H₁₄N₄O₄

Average Molecular Weight

242.235

Monoisotopic Molecular Weight

242.101504947

IUPAC Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanoic acid

CAS Registry Number

67726-09-4

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:73651 )

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	-4.97	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.9 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.9	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	7.87	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	22.8 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]+	153.146	30932474
DeepCCS	[M-H]-	150.75	30932474
DeepCCS	[M-2H]-	183.771	30932474
DeepCCS	[M+Na]+	159.135	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylhistidine	N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	3370.9	Standard polar	33892256
Serylhistidine	N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	2147.0	Standard non polar	33892256
Serylhistidine	N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	2738.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylhistidine,1TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2445.5	Semi standard non polar	33892256
Serylhistidine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@@H](N)CO	2438.2	Semi standard non polar	33892256
Serylhistidine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2491.2	Semi standard non polar	33892256
Serylhistidine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=C[NH]C=N1)C(=O)O	2367.4	Semi standard non polar	33892256
Serylhistidine,1TMS,isomer #5	C[Si](C)(C)N1C=NC(C[C@H](NC(=O)[C@@H](N)CO)C(=O)O)=C1	2543.9	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2444.1	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2585.7	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2490.8	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2478.3	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2377.1	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2536.8	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2493.3	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@@H](N)CO	2528.8	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2367.2	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #8	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2544.2	Semi standard non polar	33892256
Serylhistidine,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2421.1	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2465.0	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2396.2	Standard non polar	33892256
Serylhistidine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2587.0	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2370.2	Standard non polar	33892256
Serylhistidine,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2491.1	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2417.6	Standard non polar	33892256
Serylhistidine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	2486.7	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	2567.4	Standard non polar	33892256
Serylhistidine,3TMS,isomer #13	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2683.4	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #13	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2558.1	Standard non polar	33892256
Serylhistidine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2549.0	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2460.7	Standard non polar	33892256
Serylhistidine,3TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2382.9	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2352.2	Standard non polar	33892256
Serylhistidine,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2562.2	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2340.8	Standard non polar	33892256
Serylhistidine,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2570.9	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2590.0	Standard non polar	33892256
Serylhistidine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2416.8	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2481.8	Standard non polar	33892256
Serylhistidine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2555.9	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2475.9	Standard non polar	33892256
Serylhistidine,3TMS,isomer #7	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2506.6	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #7	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2436.9	Standard non polar	33892256
Serylhistidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2518.8	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2497.5	Standard non polar	33892256
Serylhistidine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2408.9	Semi standard non polar	33892256
Serylhistidine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2392.6	Standard non polar	33892256
Serylhistidine,4TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2530.6	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2518.1	Standard non polar	33892256
Serylhistidine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2538.7	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2459.6	Standard non polar	33892256
Serylhistidine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2624.3	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2629.3	Standard non polar	33892256
Serylhistidine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2411.2	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2452.5	Standard non polar	33892256
Serylhistidine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2579.8	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2432.9	Standard non polar	33892256
Serylhistidine,4TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2511.0	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2433.5	Standard non polar	33892256
Serylhistidine,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2541.1	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2588.5	Standard non polar	33892256
Serylhistidine,4TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2708.0	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2600.5	Standard non polar	33892256
Serylhistidine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2546.3	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2525.0	Standard non polar	33892256
Serylhistidine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2669.1	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2543.4	Standard non polar	33892256
Serylhistidine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2510.1	Semi standard non polar	33892256
Serylhistidine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2545.1	Standard non polar	33892256
Serylhistidine,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2590.8	Semi standard non polar	33892256
Serylhistidine,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2565.3	Standard non polar	33892256
Serylhistidine,5TMS,isomer #2	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2678.9	Semi standard non polar	33892256
Serylhistidine,5TMS,isomer #2	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2576.6	Standard non polar	33892256
Serylhistidine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2557.1	Semi standard non polar	33892256
Serylhistidine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2522.2	Standard non polar	33892256
Serylhistidine,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2674.5	Semi standard non polar	33892256
Serylhistidine,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2656.4	Standard non polar	33892256
Serylhistidine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2654.2	Semi standard non polar	33892256
Serylhistidine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2623.2	Standard non polar	33892256
Serylhistidine,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2724.8	Semi standard non polar	33892256
Serylhistidine,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2649.2	Standard non polar	33892256
Serylhistidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2677.6	Semi standard non polar	33892256
Serylhistidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@@H](N)CO	2686.0	Semi standard non polar	33892256
Serylhistidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2710.6	Semi standard non polar	33892256
Serylhistidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=C[NH]C=N1)C(=O)O	2638.9	Semi standard non polar	33892256
Serylhistidine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](NC(=O)[C@@H](N)CO)C(=O)O)=C1	2814.9	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2905.1	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3072.5	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	2996.8	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2905.4	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2867.3	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3038.8	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2937.4	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@@H](N)CO	3041.2	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2863.5	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2998.3	Semi standard non polar	33892256
Serylhistidine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2885.7	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3131.3	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2977.9	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3264.0	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2966.5	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	3182.4	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2981.2	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	3169.5	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C=N1)C(=O)O	3097.8	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3382.3	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3091.8	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3232.5	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3019.4	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.4	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2928.7	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3242.3	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2929.5	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3243.2	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3120.7	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3090.3	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3020.9	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3235.9	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3038.1	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3199.4	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2989.3	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.1	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.5	Standard non polar	33892256
Serylhistidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3093.3	Semi standard non polar	33892256
Serylhistidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2959.5	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.7	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3189.7	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3412.2	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.9	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3531.6	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3303.5	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.9	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3129.0	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3419.6	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3156.6	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3377.3	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3142.4	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.3	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3241.2	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3595.7	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3281.5	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3419.9	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3209.9	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.1	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3256.6	Standard non polar	33892256
Serylhistidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.0	Semi standard non polar	33892256
Serylhistidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C=N1)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3228.6	Standard non polar	33892256
Serylhistidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3637.8	Semi standard non polar	33892256
Serylhistidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.8	Standard non polar	33892256
Serylhistidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3755.5	Semi standard non polar	33892256
Serylhistidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.9	Standard non polar	33892256
Serylhistidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3588.7	Semi standard non polar	33892256
Serylhistidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.5	Standard non polar	33892256
Serylhistidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3744.1	Semi standard non polar	33892256
Serylhistidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3459.8	Standard non polar	33892256
Serylhistidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3715.2	Semi standard non polar	33892256
Serylhistidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3467.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylhistidine 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 - Serylhistidine 10V, Positive-QTOF	splash10-03fu-7290000000-46e81e2ff3294de15b28	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 20V, Positive-QTOF	splash10-03di-9520000000-ae57542e6d7eebde5eb5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 40V, Positive-QTOF	splash10-01ox-9200000000-67340db0c0792d530b0c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 10V, Negative-QTOF	splash10-0006-0390000000-73353b9032d582c33cf7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 20V, Negative-QTOF	splash10-0ir3-5940000000-f4983d6b11762d60e0e5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 40V, Negative-QTOF	splash10-0a4i-9200000000-d9d7da4dbaed23511029	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 10V, Positive-QTOF	splash10-0006-0190000000-9b15a55d1b1a1e951f9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 20V, Positive-QTOF	splash10-03dl-9500000000-7e6d3e1ff8af2d115268	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 40V, Positive-QTOF	splash10-03ec-9500000000-e5698585217cdac1eb68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 10V, Negative-QTOF	splash10-0006-0690000000-e2317cb1efccf31f7e96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 20V, Negative-QTOF	splash10-0a4l-8900000000-3400d807c481e6932134	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylhistidine 40V, Negative-QTOF	splash10-07vl-9500000000-2bc69975bbd71c531657	2021-09-24	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

FDB112049

KNApSAcK ID

Not Available

Chemspider ID

5379115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7016093

PDB ID

Not Available

ChEBI ID

73651

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

Schmiedl A, Breitling F, Winter CH, Queitsch I, Dubel S: Effects of unpaired cysteines on yield, solubility and activity of different recombinant antibody constructs expressed in E. coli. J Immunol Methods. 2000 Aug 28;242(1-2):101-14. [PubMed:10986393 ]

Showing metabocard for Serylhistidine (HMDB0029041)

MOL for HMDB0029041 (Serylhistidine)

3D MOL for HMDB0029041 (Serylhistidine)

3D SDF for HMDB0029041 (Serylhistidine)

3D-SDF for HMDB0029041 (Serylhistidine)

PDB for HMDB0029041 (Serylhistidine)

3D PDB for HMDB0029041 (Serylhistidine)

SMILES for HMDB0029041 (Serylhistidine)

INCHI for HMDB0029041 (Serylhistidine)

Structure for HMDB0029041 (Serylhistidine)

3D Structure for HMDB0029041 (Serylhistidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra