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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-04 20:25:33 UTC

Update Date

2021-09-14 15:37:34 UTC

HMDB ID

HMDB0059794

Secondary Accession Numbers

HMDB59794

Metabolite Identification

Common Name

Gluten exorphin B4

Description

Gluten exorphin B4 is a tetrapeptide with the sequence Tyr-Gly-Gly-Trp. Gluten exorphins are a group of opioid peptides which are formed during digestion of the gluten protein. It has been hypothesized that people with autism and schizophrenia have abnormal leakage from the gut of these compounds, which then pass into the brain and disrupt brain function. This is partly the basis for the gluten-free, casein-free diet. The scientific evidence for this diet and its effects is still disputed.

Structure

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


  Mrv0541 03041314242D          

 40 42  0  0  0  0            999 V2000
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    2.4816    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    3.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 28  1  0  0  0  0
 18 39  1  6  0  0  0
 20 40  1  1  0  0  0
M  END

HMDB0059794
     RDKit          3D
Gluten exorphin B4
 65 67  0  0  0  0  0  0  0  0999 V2000
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   -7.5309   -1.1035    0.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 03041314242D          

 40 42  0  0  0  0            999 V2000
    1.6746    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 36 21  1  0  0  0  0
 36 27  1  0  0  0  0
 37 22  1  0  0  0  0
 37 29  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  1  0  0  0  0
 18 39  1  6  0  0  0
 20 40  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0059794

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N5O9/c25-18(9-14-5-7-16(30)8-6-14)24(35)38-28-12-21(31)36-27-13-22(32)37-29-20(23(33)34)10-15-11-26-19-4-2-1-3-17(15)19/h1-8,11,18,20,26-30H,9-10,12-13,25H2,(H,33,34)/t18-,20-/m0/s1

> <INCHI_KEY>
WHGKXKRERBUEES-ICSRJNTNSA-N

> <FORMULA>
C24H27N5O9

> <MOLECULAR_WEIGHT>
529.4993

> <EXACT_MASS>
529.180877487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.33187519637554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[2-({[2-({[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}amino)acetyl]oxy}amino)acetyl]oxy}amino)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.170556881314832

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.505147372692502

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.018310262735336

> <JCHEM_PKA_STRONGEST_BASIC>
6.942308731299923

> <JCHEM_POLAR_SURFACE_AREA>
214.32999999999996

> <JCHEM_REFRACTIVITY>
161.60240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[2-({[2-({[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}amino)acetyl]oxy}amino)acetyl]oxy}amino)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059794
     RDKit          3D
Gluten exorphin B4
 65 67  0  0  0  0  0  0  0  0999 V2000
   -8.3455   -1.0268    2.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5309   -1.1035    0.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4308    0.1937    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6943    0.7226   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4611    1.5843    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6609    2.0718   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1177    1.7180   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3366    2.2141   -1.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3544    0.8529   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1542    0.3666   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437   -1.4710    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -1.6423    2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -1.6318    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -1.9717    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -0.7751    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -1.1727    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -2.3891    1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.2524    1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -0.5613    1.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -0.8703    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.1988    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.1775    2.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.5372   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -1.8423    0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6210    0.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1516   -1.0121    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810    0.0088    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    0.8310    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242    1.6690    0.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    1.4093   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121    1.9726   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6584    1.5117   -2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8205    0.4808   -2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580   -0.0889   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    0.3773   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889   -0.0154   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.5814   -2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    1.1996   -1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3060   -0.7132    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8795   -0.6345    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118   -1.9145    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    0.9662    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165   -0.0173   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1508    1.9058    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2629    2.7519    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6798    1.9661   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7372    0.5887   -3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6019   -0.3070   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -2.5907   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -0.2261    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -0.0833   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    0.3150    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -1.6877    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.0289   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -2.2106    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.0998    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -1.8809   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -1.4397    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254    0.8310    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    2.4132    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2456    2.7728   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3343    1.9550   -3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475    0.1060   -3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844   -0.9023   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    1.6657   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  2  0
 36 38  1  0
 10  4  1  0
 35 27  1  0
 35 30  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 38 65  1  0
M  END

HEADER    PROTEIN                                 04-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-13         0                                  
HETATM    1  C   UNK     0       3.126   5.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.632   4.975   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.650   6.759   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.663   6.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.819  12.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.486  10.205   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.153  11.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.819   9.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.152  12.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.186  10.205   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.926  10.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.484  11.745   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.149  11.745   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.486  11.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.519   9.435   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.153  10.205   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.681   7.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.818  11.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.187   7.584   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.186  11.745   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.150  12.515   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.815  12.515   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.519  12.515   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.485  12.515   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -13.818  10.205   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       5.957   8.917   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -4.483  12.515   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -9.817  12.515   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.852  12.515   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0     -20.487   9.435   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.150  14.055   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.815  14.055   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.853  11.745   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.519  14.055   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -12.485  14.055   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.816  11.745   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.482  11.745   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -11.151  11.745   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0     -13.818  13.285   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.519  10.975   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   17                                                       
CONECT    4    2   19                                                       
CONECT    5    7   14                                                       
CONECT    6    8   14                                                       
CONECT    7    5   16                                                       
CONECT    8    6   16                                                       
CONECT    9   14   18                                                       
CONECT   10   15   20                                                       
CONECT   11   15   26                                                       
CONECT   12   21   28                                                       
CONECT   13   22   27                                                       
CONECT   14    5    6    9                                                  
CONECT   15   10   11   17                                                  
CONECT   16    7    8   30                                                  
CONECT   17    3   15   19                                                  
CONECT   18    9   24   25   39                                             
CONECT   19    4   17   26                                                  
CONECT   20   10   23   29   40                                             
CONECT   21   12   31   36                                                  
CONECT   22   13   32   37                                                  
CONECT   23   20   33   34                                                  
CONECT   24   18   35   38                                                  
CONECT   25   18                                                            
CONECT   26   11   19                                                       
CONECT   27   13   36                                                       
CONECT   28   12   38                                                       
CONECT   29   20   37                                                       
CONECT   30   16                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   21   27                                                       
CONECT   37   22   29                                                       
CONECT   38   24   28                                                       
CONECT   39   18                                                            
CONECT   40   20                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0059794
HETATM    1  N1  UNL     1      -8.345  -1.027   2.036  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.531  -1.104   0.876  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.431   0.194   0.111  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.694   0.723  -0.384  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.461   1.584   0.364  1.00  0.00           C  
HETATM    6  C5  UNL     1     -10.661   2.072  -0.138  1.00  0.00           C  
HETATM    7  C6  UNL     1     -11.118   1.718  -1.377  1.00  0.00           C  
HETATM    8  O1  UNL     1     -12.337   2.214  -1.886  1.00  0.00           O  
HETATM    9  C7  UNL     1     -10.354   0.853  -2.137  1.00  0.00           C  
HETATM   10  C8  UNL     1      -9.154   0.367  -1.632  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.144  -1.471   1.251  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.869  -1.642   2.454  1.00  0.00           O  
HETATM   13  O3  UNL     1      -5.136  -1.632   0.311  1.00  0.00           O  
HETATM   14  N2  UNL     1      -3.833  -1.972   0.638  1.00  0.00           N  
HETATM   15  C10 UNL     1      -3.054  -0.775   0.884  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.671  -1.173   1.221  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.375  -2.389   1.250  1.00  0.00           O  
HETATM   18  O5  UNL     1      -0.680  -0.252   1.507  1.00  0.00           O  
HETATM   19  N3  UNL     1       0.618  -0.561   1.825  1.00  0.00           N  
HETATM   20  C12 UNL     1       1.310  -0.870   0.588  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.710  -1.199   0.880  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.116  -1.178   2.066  1.00  0.00           O  
HETATM   23  O7  UNL     1       3.621  -1.537  -0.109  1.00  0.00           O  
HETATM   24  N4  UNL     1       4.941  -1.842   0.201  1.00  0.00           N  
HETATM   25  C14 UNL     1       5.766  -0.621   0.056  1.00  0.00           C  
HETATM   26  C15 UNL     1       7.152  -1.012   0.440  1.00  0.00           C  
HETATM   27  C16 UNL     1       8.181   0.009   0.359  1.00  0.00           C  
HETATM   28  C17 UNL     1       8.582   0.831   1.417  1.00  0.00           C  
HETATM   29  N5  UNL     1       9.524   1.669   0.964  1.00  0.00           N  
HETATM   30  C18 UNL     1       9.742   1.409  -0.356  1.00  0.00           C  
HETATM   31  C19 UNL     1      10.612   1.973  -1.279  1.00  0.00           C  
HETATM   32  C20 UNL     1      10.658   1.512  -2.583  1.00  0.00           C  
HETATM   33  C21 UNL     1       9.821   0.481  -2.943  1.00  0.00           C  
HETATM   34  C22 UNL     1       8.958  -0.089  -2.060  1.00  0.00           C  
HETATM   35  C23 UNL     1       8.913   0.377  -0.749  1.00  0.00           C  
HETATM   36  C24 UNL     1       5.589  -0.015  -1.263  1.00  0.00           C  
HETATM   37  O8  UNL     1       4.906  -0.581  -2.149  1.00  0.00           O  
HETATM   38  O9  UNL     1       6.160   1.200  -1.580  1.00  0.00           O  
HETATM   39  H1  UNL     1      -9.306  -0.713   1.891  1.00  0.00           H  
HETATM   40  H2  UNL     1      -7.880  -0.634   2.879  1.00  0.00           H  
HETATM   41  H3  UNL     1      -7.912  -1.914   0.229  1.00  0.00           H  
HETATM   42  H4  UNL     1      -6.907   0.966   0.718  1.00  0.00           H  
HETATM   43  H5  UNL     1      -6.716  -0.017  -0.740  1.00  0.00           H  
HETATM   44  H6  UNL     1      -9.151   1.906   1.365  1.00  0.00           H  
HETATM   45  H7  UNL     1     -11.263   2.752   0.455  1.00  0.00           H  
HETATM   46  H8  UNL     1     -12.680   1.966  -2.782  1.00  0.00           H  
HETATM   47  H9  UNL     1     -10.737   0.589  -3.112  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.602  -0.307  -2.272  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.393  -2.591  -0.069  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.498  -0.226   1.739  1.00  0.00           H  
HETATM   51  H13 UNL     1      -3.071  -0.083  -0.001  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.048   0.315   2.208  1.00  0.00           H  
HETATM   53  H15 UNL     1       0.792  -1.688   0.026  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.264   0.029  -0.092  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.044  -2.211   1.157  1.00  0.00           H  
HETATM   56  H18 UNL     1       5.314   0.100   0.792  1.00  0.00           H  
HETATM   57  H19 UNL     1       7.513  -1.881  -0.189  1.00  0.00           H  
HETATM   58  H20 UNL     1       7.108  -1.440   1.492  1.00  0.00           H  
HETATM   59  H21 UNL     1       8.225   0.831   2.441  1.00  0.00           H  
HETATM   60  H22 UNL     1      10.035   2.413   1.493  1.00  0.00           H  
HETATM   61  H23 UNL     1      11.246   2.773  -0.953  1.00  0.00           H  
HETATM   62  H24 UNL     1      11.334   1.955  -3.285  1.00  0.00           H  
HETATM   63  H25 UNL     1       9.847   0.106  -3.970  1.00  0.00           H  
HETATM   64  H26 UNL     1       8.284  -0.902  -2.311  1.00  0.00           H  
HETATM   65  H27 UNL     1       6.027   1.666  -2.462  1.00  0.00           H  
CONECT    1    2   39   40
CONECT    2    3   11   41
CONECT    3    4   42   43
CONECT    4    5    5   10
CONECT    5    6   44
CONECT    6    7    7   45
CONECT    7    8    9
CONECT    8   46
CONECT    9   10   10   47
CONECT   10   48
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   49
CONECT   15   16   50   51
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   52
CONECT   20   21   53   54
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   55
CONECT   25   26   36   56
CONECT   26   27   57   58
CONECT   27   28   28   35
CONECT   28   29   59
CONECT   29   30   60
CONECT   30   31   31   35
CONECT   31   32   61
CONECT   32   33   33   62
CONECT   33   34   63
CONECT   34   35   35   64
CONECT   36   37   37   38
CONECT   38   65
END

HMDB0059794
     RDKit          3D
Gluten exorphin B4
 65 67  0  0  0  0  0  0  0  0999 V2000
   -8.3455   -1.0268    2.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5309   -1.1035    0.8757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4308    0.1937    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6943    0.7226   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4611    1.5843    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6609    2.0718   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1177    1.7180   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3366    2.2141   -1.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3544    0.8529   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1542    0.3666   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437   -1.4710    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -1.6423    2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -1.6318    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -1.9717    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -0.7751    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -1.1727    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -2.3891    1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.2524    1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -0.5613    1.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -0.8703    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.1988    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.1775    2.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.5372   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -1.8423    0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6210    0.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1516   -1.0121    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810    0.0088    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    0.8310    1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242    1.6690    0.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    1.4093   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121    1.9726   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6584    1.5117   -2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8205    0.4808   -2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580   -0.0889   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    0.3773   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889   -0.0154   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.5814   -2.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    1.1996   -1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3060   -0.7132    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8795   -0.6345    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118   -1.9145    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    0.9662    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165   -0.0173   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1508    1.9058    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2629    2.7519    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6798    1.9661   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7372    0.5887   -3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6019   -0.3070   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -2.5907   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -0.2261    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -0.0833   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    0.3150    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -1.6877    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.0289   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -2.2106    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.0998    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -1.8809   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -1.4397    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254    0.8310    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    2.4132    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2456    2.7728   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3343    1.9550   -3.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475    0.1060   -3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844   -0.9023   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269    1.6657   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  2  0
 36 38  1  0
 10  4  1  0
 35 27  1  0
 35 30  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 38 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₇N₅O₉

Average Molecular Weight

529.4993

Monoisotopic Molecular Weight

529.180877487

IUPAC Name

(2S)-2-({[2-({[2-({[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}amino)acetyl]oxy}amino)acetyl]oxy}amino)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-({[2-({[2-({[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}amino)acetyl]oxy}amino)acetyl]oxy}amino)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C24H27N5O9/c25-18(9-14-5-7-16(30)8-6-14)24(35)38-28-12-21(31)36-27-13-22(32)37-29-20(23(33)34)10-15-11-26-19-4-2-1-3-17(15)19/h1-8,11,18,20,26-30H,9-10,12-13,25H2,(H,33,34)/t18-,20-/m0/s1

InChI Key

WHGKXKRERBUEES-ICSRJNTNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Tetracarboxylic acid or derivatives
Indolyl carboxylic acid derivative
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid salt
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Organic salt
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0059794)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-1.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	6.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.33 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	161.6 m³·mol⁻¹	ChemAxon
Polarizability	52.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.905	31661259
DarkChem	[M-H]-	215.902	31661259
DeepCCS	[M-2H]-	239.951	30932474
DeepCCS	[M+Na]+	215.543	30932474
AllCCS	[M+H]+	218.6	32859911
AllCCS	[M+H-H2O]+	217.0	32859911
AllCCS	[M+NH4]+	220.0	32859911
AllCCS	[M+Na]+	220.4	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	214.3	32859911
AllCCS	[M+HCOO]-	216.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gluten exorphin B4	[H][C@](N)(CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=O	5324.1	Standard polar	33892256
Gluten exorphin B4	[H][C@](N)(CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=O	2872.7	Standard non polar	33892256
Gluten exorphin B4	[H][C@](N)(CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=O	4848.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gluten exorphin B4,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)C=C1	4829.9	Semi standard non polar	33892256
Gluten exorphin B4,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4734.2	Semi standard non polar	33892256
Gluten exorphin B4,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4801.7	Semi standard non polar	33892256
Gluten exorphin B4,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4819.6	Semi standard non polar	33892256
Gluten exorphin B4,1TMS,isomer #5	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4784.3	Semi standard non polar	33892256
Gluten exorphin B4,1TMS,isomer #6	C[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4792.4	Semi standard non polar	33892256
Gluten exorphin B4,1TMS,isomer #7	C[Si](C)(C)N1C=C(C[C@H](NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(=O)O)C2=CC=CC=C21	4819.7	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	4693.9	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4592.4	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4626.3	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #12	C[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4854.6	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4731.4	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4705.6	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #15	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4712.1	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #16	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4750.6	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #17	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4680.5	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #18	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4649.3	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #19	C[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4712.1	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4774.6	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #20	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4656.6	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #21	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4682.9	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #22	C[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4679.9	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	4722.3	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	4689.3	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	4715.2	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)C=C1	4773.4	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4687.6	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4689.9	Semi standard non polar	33892256
Gluten exorphin B4,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4636.9	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4655.0	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4148.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	6394.4	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4727.1	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4056.1	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	6486.1	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4612.6	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4118.4	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	6841.5	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4604.0	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4092.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	6809.0	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	4661.6	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	3977.5	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	6847.5	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4608.2	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4068.4	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	6782.1	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	4625.3	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	3961.3	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	6811.8	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	4639.8	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	3955.4	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C=C1	6787.3	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4703.8	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4244.9	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6696.7	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #18	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4581.8	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #18	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4198.7	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #18	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6613.5	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #19	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4578.7	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #19	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4188.1	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #19	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6584.9	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	4631.8	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	3897.8	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	6780.5	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4611.4	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4154.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6593.7	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4652.9	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4048.8	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	6612.1	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4567.5	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3943.0	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7042.3	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4525.3	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3961.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7025.0	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4559.4	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3973.5	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7067.4	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4530.8	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4045.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	7027.3	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4526.2	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4068.1	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	7058.8	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4521.5	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4091.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	7051.4	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #28	C[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4753.6	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #28	C[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4332.2	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #28	C[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6797.2	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #29	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4702.5	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #29	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4323.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #29	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6764.7	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4606.4	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3994.9	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6787.5	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #30	C[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4714.5	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #30	C[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4289.4	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #30	C[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	6739.0	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #31	C[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4782.9	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #31	C[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4180.3	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #31	C[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6797.1	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4612.4	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4267.1	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6687.2	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4600.2	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4250.3	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6648.2	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4641.3	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4115.4	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6712.3	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4604.9	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4225.5	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6634.8	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #36	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4622.5	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #36	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4101.9	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #36	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6686.1	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #37	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4626.2	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #37	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4103.1	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #37	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6658.7	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #38	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4573.5	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #38	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4143.1	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #38	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7045.1	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #39	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4577.9	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #39	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4050.5	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #39	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7091.2	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4544.9	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4022.1	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6774.2	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #40	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4551.5	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #40	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4039.8	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #40	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	7056.7	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #41	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4561.6	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #41	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4020.1	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #41	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	7024.6	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4584.7	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4037.2	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6810.3	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4787.1	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4286.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6562.3	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4672.4	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4237.6	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6484.0	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4659.2	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4223.9	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6459.8	Standard polar	33892256
Gluten exorphin B4,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4676.1	Semi standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4190.9	Standard non polar	33892256
Gluten exorphin B4,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6437.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4718.7	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4172.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6034.1	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4543.4	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3975.3	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6429.5	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4537.7	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3998.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6424.9	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4736.9	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4250.2	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6140.8	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4700.9	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4242.7	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6109.0	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4711.8	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4218.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6090.5	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4756.9	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4083.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6154.5	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4608.0	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4185.3	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6065.9	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4603.4	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4170.9	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6032.6	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #18	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4609.4	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #18	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4011.1	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #18	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6094.5	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4611.6	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4151.4	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6022.0	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4572.1	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4121.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5975.3	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #20	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4598.8	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #20	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3999.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #20	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6070.8	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4607.0	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4008.2	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	6053.8	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4590.3	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4052.3	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6433.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4561.1	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	3931.4	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	6462.9	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4548.4	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	3924.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	6433.6	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4548.2	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	3916.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	6405.3	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4682.0	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4089.2	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6217.8	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4652.9	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4190.9	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6181.7	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4625.6	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4222.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6175.5	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4667.5	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4227.4	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6209.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4560.9	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4111.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5947.2	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #30	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4517.3	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #30	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4171.4	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #30	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6120.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #31	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4525.4	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #31	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4151.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #31	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6111.7	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4525.6	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4021.3	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6148.5	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4536.5	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4131.3	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6099.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4523.5	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4014.9	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6122.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4548.5	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3998.5	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6130.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4475.0	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3911.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6593.9	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4474.3	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3920.1	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6626.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4472.3	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3936.3	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6619.6	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4507.1	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4039.9	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6622.6	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4599.4	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4084.5	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5945.9	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #40	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4684.7	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #40	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4288.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #40	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6292.8	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #41	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4663.4	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #41	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4279.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #41	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6259.7	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #42	C[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4716.6	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #42	C[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4151.9	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #42	C[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6329.0	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #43	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4656.6	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #43	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4265.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #43	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6241.5	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #44	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4670.9	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #44	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4147.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #44	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6296.5	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #45	C[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4669.5	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #45	C[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4148.6	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #45	C[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	6277.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #46	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4567.3	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #46	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4214.3	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #46	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6181.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #47	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4552.4	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #47	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4078.4	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #47	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6236.0	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #48	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4530.6	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #48	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4085.2	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #48	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6203.4	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #49	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4541.8	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #49	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4068.4	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #49	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6193.3	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4597.3	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3962.8	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	5993.7	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #50	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4515.7	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #50	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4004.4	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #50	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C	6622.2	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4536.7	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3846.3	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6400.2	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4488.2	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3856.0	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6389.3	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4527.2	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3863.1	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6426.9	Standard polar	33892256
Gluten exorphin B4,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4539.2	Semi standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3962.9	Standard non polar	33892256
Gluten exorphin B4,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6397.5	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4686.7	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4012.9	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5707.7	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4533.8	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3926.9	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5627.5	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4477.3	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3851.0	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6071.4	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4481.7	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3848.6	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6106.2	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4483.1	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3856.6	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6102.2	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4531.8	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3971.8	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6097.6	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4718.6	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4212.3	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5758.0	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4707.7	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4199.2	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5729.6	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4717.0	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4063.7	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5811.6	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4703.6	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4188.4	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5713.5	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4670.8	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4053.8	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5782.2	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4692.8	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4130.1	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5641.2	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4682.0	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4061.7	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5767.8	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4599.9	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4138.6	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #21	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5671.8	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #22	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4557.6	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #22	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3990.0	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #22	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5742.3	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #23	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4547.0	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #23	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3996.6	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #23	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5714.3	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #24	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4552.4	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #24	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3987.9	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #24	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	5705.5	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4540.4	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3923.1	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6125.1	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4626.8	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4064.1	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5816.8	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4610.4	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4073.5	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5811.9	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4656.4	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4079.0	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5844.3	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4637.8	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4186.2	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5764.4	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4665.6	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4150.5	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5642.9	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4641.6	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4195.2	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5783.0	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4647.2	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4211.9	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5794.5	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4519.0	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4135.7	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #32	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5717.6	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4479.8	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4007.2	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #33	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5765.0	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4476.8	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3996.8	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #34	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5755.4	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4485.5	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3990.2	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #35	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5744.4	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4467.3	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3925.5	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6277.6	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #37	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4676.5	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #37	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4258.0	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #37	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5881.0	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #38	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4668.9	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #38	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4136.0	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #38	C[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5947.4	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #39	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4648.9	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #39	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4135.7	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #39	C[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5918.0	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4708.7	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4157.9	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5673.4	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #40	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4641.5	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #40	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4128.6	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #40	C[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5901.2	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #41	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4528.6	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #41	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4066.1	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #41	C[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5850.3	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4546.6	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4095.1	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5599.1	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4555.0	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4074.4	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5584.7	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4513.1	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3943.3	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5652.3	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4560.5	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4064.8	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5572.7	Standard polar	33892256
Gluten exorphin B4,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4502.6	Semi standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3932.2	Standard non polar	33892256
Gluten exorphin B4,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5628.1	Standard polar	33892256
Gluten exorphin B4,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)C=C1	5081.2	Semi standard non polar	33892256
Gluten exorphin B4,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4994.8	Semi standard non polar	33892256
Gluten exorphin B4,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	5008.5	Semi standard non polar	33892256
Gluten exorphin B4,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5038.8	Semi standard non polar	33892256
Gluten exorphin B4,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5006.6	Semi standard non polar	33892256
Gluten exorphin B4,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	5013.5	Semi standard non polar	33892256
Gluten exorphin B4,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C=C(C[C@H](NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(=O)O)C2=CC=CC=C21	5002.8	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	5196.3	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5071.3	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5099.9	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5284.9	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5133.7	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5121.0	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5130.6	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	5118.7	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5117.0	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5092.1	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5089.0	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	5227.0	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5105.7	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5076.5	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	5079.1	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5185.2	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5151.4	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5171.4	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)C=C1	5195.1	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	5122.8	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5079.9	Semi standard non polar	33892256
Gluten exorphin B4,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5103.6	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	5339.3	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4613.9	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	6242.5	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	5296.8	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4489.8	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	6323.7	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5310.6	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4526.4	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6645.0	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5294.0	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4506.8	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6605.5	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5263.9	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4409.1	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6634.9	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5297.0	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4473.3	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6580.8	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5228.2	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4378.7	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6604.0	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5237.0	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4374.5	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](N)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6570.3	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5364.5	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4663.2	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6378.8	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5218.5	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4634.4	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6366.5	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5205.0	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4616.4	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6342.7	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	5254.1	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4360.5	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	6564.1	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5220.5	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4592.7	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6337.1	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	5162.8	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4495.3	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	6358.5	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5127.3	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4387.2	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6711.9	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5109.7	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4390.2	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6715.9	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5137.6	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4415.9	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6749.4	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5206.6	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4480.5	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6719.8	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5191.5	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4509.6	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6747.1	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5208.8	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4517.3	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6757.4	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5443.7	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4704.6	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6475.4	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5394.1	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4695.6	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)OC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6446.4	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5299.1	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4456.1	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(OC(=O)CNOC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6564.6	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	5395.4	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4674.2	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N(OC(=O)CNOC(=O)CNOC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	6411.8	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5376.7	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4572.1	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	6466.5	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5255.2	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4653.1	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6451.3	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5221.5	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4642.9	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6405.8	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5191.6	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4526.3	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	6457.7	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5238.1	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4618.2	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6396.4	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5172.9	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4506.8	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	6436.3	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5168.8	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4508.3	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	6404.0	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5267.8	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4527.2	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)N(CC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6756.9	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5207.9	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4441.1	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N(CC(=O)ON[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)OC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6787.7	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5268.6	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4469.2	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CN(OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6572.2	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5167.5	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4436.6	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)N(CC(=O)ONCC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)[C@@H](N)CC1=CC=C(O)C=C1	6746.7	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	5182.5	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	4409.7	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)N(CC(=O)ON([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)OC(=O)CNOC(=O)[C@@H](N)CC1=CC=C(O)C=C1	6721.3	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5310.8	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4500.5	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NOC(=O)CNOC(=O)CN(OC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6605.6	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5468.7	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4701.3	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)ONCC(=O)ONCC(=O)ON[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6328.7	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5336.9	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4663.4	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ON(CC(=O)ONCC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	6329.3	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5318.0	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4640.5	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ON(CC(=O)ON[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	6308.0	Standard polar	33892256
Gluten exorphin B4,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	5321.5	Semi standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4614.7	Standard non polar	33892256
Gluten exorphin B4,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)ONCC(=O)ONCC(=O)ON([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	6278.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qi-5955400000-586e1c319e4c29e360f3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-1293213000-6f875cd7a1be67ee4e74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin B4 GC-MS (TMS_2_17) - 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 - Gluten exorphin B4 10V, Positive-QTOF	splash10-000i-0910010000-f8f5feda7243f7b4a486	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 20V, Positive-QTOF	splash10-0019-0900000000-bd5d24a18d2fc3af2917	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 40V, Positive-QTOF	splash10-0kar-0900000000-e17d3f5c5523c4966817	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 10V, Negative-QTOF	splash10-02di-0394060000-2bec8f2e9d964a8e2d00	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 20V, Negative-QTOF	splash10-0fk9-6892000000-b1154fbee46d833024d0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 40V, Negative-QTOF	splash10-00di-5940000000-3079c1821ec2c149f289	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 10V, Positive-QTOF	splash10-001i-0100090000-692b11d24a432c34d06e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 20V, Positive-QTOF	splash10-0f80-0932020000-ec313480f54d90df5bd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 40V, Positive-QTOF	splash10-066v-4900000000-4128f202bf9ded6aa2b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 10V, Negative-QTOF	splash10-02di-0914160000-9cf24c2dc09d71dfdfb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 20V, Negative-QTOF	splash10-01bc-4951000000-f28925195b2fbf954fb0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin B4 40V, Negative-QTOF	splash10-01b9-4900000000-ad39f8b2450ddbc05d82	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769782

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Gluten exorphin B4 (HMDB0059794)

MOL for HMDB0059794 (Gluten exorphin B4)

3D MOL for HMDB0059794 (Gluten exorphin B4)

3D SDF for HMDB0059794 (Gluten exorphin B4)

3D-SDF for HMDB0059794 (Gluten exorphin B4)

PDB for HMDB0059794 (Gluten exorphin B4)

3D PDB for HMDB0059794 (Gluten exorphin B4)

SMILES for HMDB0059794 (Gluten exorphin B4)

INCHI for HMDB0059794 (Gluten exorphin B4)

Structure for HMDB0059794 (Gluten exorphin B4)

3D Structure for HMDB0059794 (Gluten exorphin B4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra