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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-04 20:25:13 UTC

Update Date

2021-09-14 15:18:10 UTC

HMDB ID

HMDB0059793

Secondary Accession Numbers

HMDB59793

Metabolite Identification

Common Name

Gluten exorphin A5

Description

Gluten exorphin A5 is a pentapeptide with the sequence Gly-Tyr-Tyr-Pro-Thr. 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


  Mrv1652305171805202D          

 43 45  0  0  0  0            999 V2000
    4.8946   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -3.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -3.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -2.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
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 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

HMDB0059793
     RDKit          3D
Gluten exorphin A5
 80 82  0  0  0  0  0  0  0  0999 V2000
    4.3092    0.7084   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.3611   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332    0.2124   -2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -0.9719   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4535   -3.1329    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -2.6575    2.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -1.1480    2.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 75  1  0
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 39 77  1  0
 40 78  1  0
 40 79  1  0
 43 80  1  0
M  END


  Mrv1652305171805202D          

 43 45  0  0  0  0            999 V2000
    4.8946   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -3.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9669   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    1.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    0.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 22 23  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 36 27  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059793

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N5O9/c1-16(35)25(29(42)43)33-27(40)23-3-2-12-34(23)28(41)22(14-18-6-10-20(37)11-7-18)32-26(39)21(31-24(38)15-30)13-17-4-8-19(36)9-5-17/h4-11,16,21-23,25,35-37H,2-3,12-15,30H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,42,43)

> <INCHI_KEY>
SBTRTGWXCQVLKM-UHFFFAOYSA-N

> <FORMULA>
C29H37N5O9

> <MOLECULAR_WEIGHT>
599.641

> <EXACT_MASS>
599.259127791

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.88090293572883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({1-[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-1.0632390951845632

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.577231750651241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.074951844523195

> <JCHEM_PKA_STRONGEST_BASIC>
8.963220395313046

> <JCHEM_POLAR_SURFACE_AREA>
242.09

> <JCHEM_REFRACTIVITY>
153.60950000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({1-[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059793
     RDKit          3D
Gluten exorphin A5
 80 82  0  0  0  0  0  0  0  0999 V2000
    4.3092    0.7084   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1744   -0.7378    2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1475    1.5846    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 80  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       9.137  -5.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.803  -4.965   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.177  -6.372   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.803  -3.425   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.469  -2.655   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.136  -3.425   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.802  -2.655   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.136  -4.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.381  -5.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.906  -7.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366  -7.335   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.890  -5.870   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.425  -5.394   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.281  -6.425   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.105  -3.888   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.640  -3.412   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.504  -4.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.184  -5.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.329  -6.979   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.793  -6.503   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.938  -7.534   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.113  -4.997   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.969  -3.967   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.249  -2.857   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.929  -1.351   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.464  -0.875   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.074  -0.321   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.538  -0.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.683   0.234   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.362   1.740   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.507   2.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.972   2.295   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.116   3.325   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.292   0.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.147  -0.242   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.753   1.186   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.289   1.662   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.144   0.631   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.969   3.168   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.504   3.644   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.137  -2.655   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.137  -1.115   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.470  -3.425   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   27   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41    4   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0059793
HETATM    1  C1  UNL     1       4.309   0.708  -3.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.143  -0.361  -2.620  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.333   0.212  -2.182  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.473  -0.972  -1.399  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.222  -1.589  -1.733  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.385  -1.982  -0.852  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.197  -2.568  -1.307  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.641  -1.833   0.569  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.453  -3.133   1.342  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.191  -2.657   2.751  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.157  -1.148   2.667  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.745  -0.950   1.287  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.765  -0.122   0.732  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.597  -0.165  -0.514  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.113   0.816   1.459  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.633   1.919   2.155  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.434   2.774   1.296  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.937   3.918   0.706  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.754   4.709  -0.114  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.063   4.352  -0.339  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.914   5.104  -1.145  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.564   3.227   0.237  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.749   2.463   1.038  1.00  0.00           C  
HETATM   24  N3  UNL     1      -1.128   1.399   0.640  1.00  0.00           N  
HETATM   25  C18 UNL     1      -2.223   0.800   0.327  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.425  -0.474   0.808  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.261   1.433  -0.524  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.544   0.674  -1.800  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.024  -0.704  -1.583  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.134  -1.773  -1.515  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.644  -3.038  -1.314  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.987  -3.300  -1.177  1.00  0.00           C  
HETATM   33  O6  UNL     1      -5.471  -4.584  -0.976  1.00  0.00           O  
HETATM   34  C25 UNL     1      -5.873  -2.217  -1.247  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.363  -0.954  -1.447  1.00  0.00           C  
HETATM   36  N4  UNL     1      -4.470   1.753   0.124  1.00  0.00           N  
HETATM   37  C27 UNL     1      -5.178   1.214   0.988  1.00  0.00           C  
HETATM   38  O7  UNL     1      -4.859   0.003   1.567  1.00  0.00           O  
HETATM   39  C28 UNL     1      -6.439   1.854   1.462  1.00  0.00           C  
HETATM   40  N5  UNL     1      -7.576   1.000   1.214  1.00  0.00           N  
HETATM   41  C29 UNL     1       5.382  -2.036  -0.871  1.00  0.00           C  
HETATM   42  O8  UNL     1       5.052  -3.226  -0.779  1.00  0.00           O  
HETATM   43  O9  UNL     1       6.645  -1.617  -0.479  1.00  0.00           O  
HETATM   44  H1  UNL     1       3.995   0.388  -4.293  1.00  0.00           H  
HETATM   45  H2  UNL     1       4.883   1.653  -3.428  1.00  0.00           H  
HETATM   46  H3  UNL     1       3.413   0.956  -2.677  1.00  0.00           H  
HETATM   47  H4  UNL     1       5.354  -1.155  -3.365  1.00  0.00           H  
HETATM   48  H5  UNL     1       6.204   0.582  -1.270  1.00  0.00           H  
HETATM   49  H6  UNL     1       4.420  -0.186  -0.626  1.00  0.00           H  
HETATM   50  H7  UNL     1       1.280  -3.269  -2.034  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.661  -1.425   0.758  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.329  -3.802   1.280  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.536  -3.610   0.911  1.00  0.00           H  
HETATM   54  H11 UNL     1       3.045  -2.997   3.378  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.240  -3.067   3.151  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.489  -0.697   3.414  1.00  0.00           H  
HETATM   57  H14 UNL     1       3.174  -0.738   2.759  1.00  0.00           H  
HETATM   58  H15 UNL     1      -0.608   0.228   2.255  1.00  0.00           H  
HETATM   59  H16 UNL     1       1.144   1.590   3.075  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.192   2.589   2.559  1.00  0.00           H  
HETATM   61  H18 UNL     1      -0.072   4.233   0.855  1.00  0.00           H  
HETATM   62  H19 UNL     1       1.386   5.612  -0.590  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.488   5.854  -0.785  1.00  0.00           H  
HETATM   64  H21 UNL     1       4.593   2.919   0.079  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.148   1.585   1.486  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.706  -1.126   1.059  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.811   2.450  -0.839  1.00  0.00           H  
HETATM   68  H25 UNL     1      -4.372   1.226  -2.311  1.00  0.00           H  
HETATM   69  H26 UNL     1      -2.660   0.680  -2.479  1.00  0.00           H  
HETATM   70  H27 UNL     1      -2.057  -1.619  -1.625  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.976  -3.907  -1.253  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.557  -4.882  -0.013  1.00  0.00           H  
HETATM   73  H30 UNL     1      -6.945  -2.395  -1.142  1.00  0.00           H  
HETATM   74  H31 UNL     1      -6.110  -0.142  -1.493  1.00  0.00           H  
HETATM   75  H32 UNL     1      -5.597  -0.660   1.752  1.00  0.00           H  
HETATM   76  H33 UNL     1      -6.561   2.798   0.924  1.00  0.00           H  
HETATM   77  H34 UNL     1      -6.385   2.095   2.548  1.00  0.00           H  
HETATM   78  H35 UNL     1      -7.332   0.058   0.870  1.00  0.00           H  
HETATM   79  H36 UNL     1      -8.281   1.501   0.633  1.00  0.00           H  
HETATM   80  H37 UNL     1       7.412  -2.249  -0.402  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    4   47
CONECT    3   48
CONECT    4    5   41   49
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   50
CONECT    8    9   12   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   24   58
CONECT   16   17   59   60
CONECT   17   18   18   23
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   20   21   22
CONECT   21   63
CONECT   22   23   23   64
CONECT   23   65
CONECT   24   25   25
CONECT   25   26   27
CONECT   26   66
CONECT   27   28   36   67
CONECT   28   29   68   69
CONECT   29   30   30   35
CONECT   30   31   70
CONECT   31   32   32   71
CONECT   32   33   34
CONECT   33   72
CONECT   34   35   35   73
CONECT   35   74
CONECT   36   37   37
CONECT   37   38   39
CONECT   38   75
CONECT   39   40   76   77
CONECT   40   78   79
CONECT   41   42   42   43
CONECT   43   80
END

HMDB0059793
     RDKit          3D
Gluten exorphin A5
 80 82  0  0  0  0  0  0  0  0999 V2000
    4.3092    0.7084   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.3611   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332    0.2124   -2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -0.9719   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.5886   -1.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.9816   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -2.5678   -1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -1.8327    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -3.1329    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -2.6575    2.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -1.1480    2.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -0.9501    1.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -0.1224    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.1651   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    0.8162    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    1.9188    2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    2.7737    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    3.9181    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    4.7095   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    4.3523   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    5.1041   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    3.2267    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    2.4633    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.3990    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    0.7998    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.4744    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    1.4329   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.6736   -1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -0.7040   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.7727   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -3.0381   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -3.3001   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710   -4.5841   -0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -2.2172   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631   -0.9540   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    1.7534    0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    1.2135    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586    0.0033    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4392    1.8536    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5761    1.0005    1.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -2.0357   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -3.2265   -0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449   -1.6171   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.3882   -4.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    1.6528   -3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.9558   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -1.1550   -3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    0.5820   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -0.1864   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -3.2688   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   -1.4253    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -3.8016    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -3.6099    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -2.9974    3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -3.0669    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -0.6972    3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -0.7378    2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    0.2281    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    1.5904    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    2.5895    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    4.2326    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    5.6117   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    5.8538   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    2.9185    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.5846    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -1.1262    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.4504   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    1.2261   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.6799   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.6187   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -3.9071   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567   -4.8816   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451   -2.3955   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096   -0.1418   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -0.6604    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614    2.7981    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3845    2.0954    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3321    0.0577    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808    1.5013    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -2.2487   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
  4 41  1  0
 41 42  2  0
 41 43  1  0
 12  8  1  0
 23 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 43 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₇N₅O₉

Average Molecular Weight

599.641

Monoisotopic Molecular Weight

599.259127791

IUPAC Name

2-[({1-[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-hydroxybutanoic acid

Traditional Name

2-[({1-[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(O)=O

InChI Identifier

InChI=1S/C29H37N5O9/c1-16(35)25(29(42)43)33-27(40)23-3-2-12-34(23)28(41)22(14-18-6-10-20(37)11-7-18)32-26(39)21(31-24(38)15-30)13-17-4-8-19(36)9-5-17/h4-11,16,21-23,25,35-37H,2-3,12-15,30H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,42,43)

InChI Key

SBTRTGWXCQVLKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Fatty acyl
Hydroxy acid
Benzenoid
Fatty amide
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.028 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-1.1	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.09 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	153.61 m³·mol⁻¹	ChemAxon
Polarizability	59.88 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]+	237.958	31661259
DarkChem	[M-H]-	224.125	31661259
DeepCCS	[M+H]+	224.975	30932474
DeepCCS	[M-H]-	222.579	30932474
DeepCCS	[M-2H]-	255.755	30932474
DeepCCS	[M+Na]+	230.887	30932474
AllCCS	[M+H]+	235.2	32859911
AllCCS	[M+H-H2O]+	234.3	32859911
AllCCS	[M+NH4]+	236.1	32859911
AllCCS	[M+Na]+	236.3	32859911
AllCCS	[M-H]-	222.9	32859911
AllCCS	[M+Na-2H]-	225.3	32859911
AllCCS	[M+HCOO]-	228.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gluten exorphin A5	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(O)=O	4899.5	Standard polar	33892256
Gluten exorphin A5	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(O)=O	3787.2	Standard non polar	33892256
Gluten exorphin A5	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(O)=O	5476.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gluten exorphin A5,1TMS,isomer #1	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5306.2	Semi standard non polar	33892256
Gluten exorphin A5,1TMS,isomer #2	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5238.0	Semi standard non polar	33892256
Gluten exorphin A5,1TMS,isomer #3	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5291.8	Semi standard non polar	33892256
Gluten exorphin A5,1TMS,isomer #4	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5201.2	Semi standard non polar	33892256
Gluten exorphin A5,1TMS,isomer #5	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	5294.4	Semi standard non polar	33892256
Gluten exorphin A5,1TMS,isomer #6	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	5168.6	Semi standard non polar	33892256
Gluten exorphin A5,1TMS,isomer #7	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	5221.6	Semi standard non polar	33892256
Gluten exorphin A5,1TMS,isomer #8	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5345.0	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #1	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5122.0	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #10	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	5114.4	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #11	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4971.8	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #12	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	5026.1	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #13	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5161.0	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #14	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5066.0	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #15	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	5191.3	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #16	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	5042.7	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #17	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	5103.4	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #18	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5206.3	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #19	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	5068.9	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #2	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5177.9	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #20	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4963.1	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #21	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4972.6	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #22	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5130.0	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #23	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	5054.5	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #24	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	5105.0	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #25	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5208.5	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #26	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4953.9	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #27	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5101.5	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #28	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	5136.5	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #29	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5357.2	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #3	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5063.5	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #4	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	5178.8	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #5	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	5032.0	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #6	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	5100.2	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #7	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5228.2	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #8	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5111.6	Semi standard non polar	33892256
Gluten exorphin A5,2TMS,isomer #9	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	4995.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #1	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5013.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #10	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	5016.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #11	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5117.5	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #12	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	4956.4	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #13	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4860.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #14	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4867.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #15	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4997.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #16	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4966.8	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #17	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	5017.5	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #18	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5121.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #19	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4866.0	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #2	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	4879.4	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #20	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4978.8	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #21	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	5025.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #22	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5271.4	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #23	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	4890.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #24	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	5035.2	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #25	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4897.8	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #26	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4939.5	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #27	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5055.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #28	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	4890.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #29	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4803.5	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #3	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	5014.6	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #30	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4820.5	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #31	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4940.8	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #32	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4906.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #33	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4939.7	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #34	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5059.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #35	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4814.2	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #36	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4926.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #37	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4971.6	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #38	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5188.6	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #39	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	4983.7	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #4	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4876.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #40	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4890.4	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #41	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4891.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #42	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5013.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #43	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4996.4	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #44	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	5038.8	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #45	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5125.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #46	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4899.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #47	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4999.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #48	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	5039.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #49	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5285.7	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #5	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4900.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #50	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4890.0	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #51	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4891.8	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #52	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5014.1	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #53	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4810.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #54	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4918.5	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #55	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4927.0	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #56	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5131.6	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #57	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4907.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #58	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5012.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #59	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	5043.0	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #6	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5053.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #60	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5286.3	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #61	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4916.7	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #62	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5124.7	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #63	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5193.7	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #7	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	4958.0	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #8	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	5104.9	Semi standard non polar	33892256
Gluten exorphin A5,3TMS,isomer #9	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4955.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #1	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	4807.9	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #10	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4830.5	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #11	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4831.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #12	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4970.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #13	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4723.1	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #14	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4846.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #15	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4864.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #16	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5115.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #17	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	4915.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #18	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4813.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #19	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4816.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #2	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	4949.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #20	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4929.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #21	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4936.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #22	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4966.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #23	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	5049.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #24	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4828.1	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #25	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4919.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #26	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4963.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #27	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5218.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #28	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4812.7	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #29	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4816.1	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #3	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4823.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #30	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4929.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #31	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4714.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #32	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4836.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #33	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4840.5	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #34	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5054.1	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #35	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4835.1	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #36	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4928.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #37	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4963.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #38	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5220.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #39	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4838.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #4	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4831.5	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #40	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5051.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #41	CC(O[Si](C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5115.9	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #42	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	4863.7	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #43	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4751.7	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #44	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4764.7	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #45	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4889.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #46	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4877.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #47	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4900.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #48	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4997.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #49	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4774.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #5	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4969.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #50	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4878.1	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #51	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4916.7	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #52	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5134.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #53	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4750.5	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #54	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4762.9	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #55	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4888.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #56	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4673.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #57	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4798.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #58	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4817.7	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #59	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4983.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #6	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O	4808.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #60	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4783.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #61	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4887.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #62	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4917.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #63	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5136.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #64	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4812.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #65	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4977.9	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #66	CC(O)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5055.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #67	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4873.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #68	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4877.5	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #69	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4967.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #7	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O	4715.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #70	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4770.9	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #71	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4874.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #72	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4885.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #73	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5077.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #74	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4897.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #75	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4963.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #76	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4987.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #77	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5229.7	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #78	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4878.7	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #79	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5073.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #8	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C	4707.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #80	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5145.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #81	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4769.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #82	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4874.4	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #83	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4886.6	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #84	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5077.8	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #85	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4804.0	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #86	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4954.5	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #87	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4987.9	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #88	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4888.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #89	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5085.2	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #9	CC(O[Si](C)(C)C)C(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C)C(=O)O	4850.3	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #90	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5147.5	Semi standard non polar	33892256
Gluten exorphin A5,4TMS,isomer #91	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4980.1	Semi standard non polar	33892256
Gluten exorphin A5,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5498.4	Semi standard non polar	33892256
Gluten exorphin A5,1TBDMS,isomer #2	CC(O)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5447.3	Semi standard non polar	33892256
Gluten exorphin A5,1TBDMS,isomer #3	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5462.1	Semi standard non polar	33892256
Gluten exorphin A5,1TBDMS,isomer #4	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5412.3	Semi standard non polar	33892256
Gluten exorphin A5,1TBDMS,isomer #5	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN)C(=O)O	5463.3	Semi standard non polar	33892256
Gluten exorphin A5,1TBDMS,isomer #6	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O	5364.1	Semi standard non polar	33892256
Gluten exorphin A5,1TBDMS,isomer #7	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C(C)(C)C	5429.2	Semi standard non polar	33892256
Gluten exorphin A5,1TBDMS,isomer #8	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O	5502.0	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5491.9	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #10	CC(O)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN)C(=O)O	5510.2	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #11	CC(O)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O	5369.2	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #12	CC(O)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C(C)(C)C	5407.7	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #13	CC(O)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O	5511.0	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #14	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5476.6	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #15	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN)C(=O)O	5576.3	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #16	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O	5449.8	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #17	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C(C)(C)C	5503.5	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #18	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O	5564.5	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #19	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN)C(=O)O	5476.6	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5557.4	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #20	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O	5374.3	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #21	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C(C)(C)C	5377.5	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #22	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O	5473.6	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #23	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O	5463.6	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #24	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C(C)(C)C	5504.9	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #25	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O	5567.1	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #26	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5345.9	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #27	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	5430.8	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #28	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5483.9	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #29	CC(O)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5630.1	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5450.2	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)CN)C(=O)O	5559.0	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O	5407.7	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O[Si](C)(C)C(C)(C)C	5473.2	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(N=C(O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O	5560.0	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #8	CC(O)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5508.8	Semi standard non polar	33892256
Gluten exorphin A5,2TBDMS,isomer #9	CC(O)C(N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N=C(O)CN)C(=O)O	5390.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin A5 GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	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 A5 10V, Positive-QTOF	splash10-001i-2503091000-d097f00fe9fbd3895af4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 20V, Positive-QTOF	splash10-00lu-5903010000-fefc656e453d736aae3f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 40V, Positive-QTOF	splash10-0fzc-4901000000-ff5485633c3320c9ecbd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 10V, Negative-QTOF	splash10-000t-0000490000-c5c2cc752f00b265f154	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 20V, Negative-QTOF	splash10-00s2-2422980000-f42caa01899a0febb1b0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 40V, Negative-QTOF	splash10-00xu-9741210000-dd4108f3456d725f5517	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 10V, Negative-QTOF	splash10-0002-0000390000-9b0af6f739e2296713e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 20V, Negative-QTOF	splash10-05fr-8112960000-6909d6fa52f1275c9a0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 40V, Negative-QTOF	splash10-0005-9522100000-2a94a845c415b7831d26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 10V, Positive-QTOF	splash10-001i-0001941000-ee12d174e8cd4a99c95c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 20V, Positive-QTOF	splash10-00yr-3301910000-895246566108b16e7b2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin A5 40V, Positive-QTOF	splash10-0600-3930000000-94f6953d548524861f10	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

21467867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21125908

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 A5 (HMDB0059793)

MOL for HMDB0059793 (Gluten exorphin A5)

3D MOL for HMDB0059793 (Gluten exorphin A5)

3D SDF for HMDB0059793 (Gluten exorphin A5)

3D-SDF for HMDB0059793 (Gluten exorphin A5)

PDB for HMDB0059793 (Gluten exorphin A5)

3D PDB for HMDB0059793 (Gluten exorphin A5)

SMILES for HMDB0059793 (Gluten exorphin A5)

INCHI for HMDB0059793 (Gluten exorphin A5)

Structure for HMDB0059793 (Gluten exorphin A5)

3D Structure for HMDB0059793 (Gluten exorphin A5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra