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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:49:26 UTC

Update Date

2022-03-07 02:54:16 UTC

HMDB ID

HMDB0034894

Secondary Accession Numbers

HMDB34894

Metabolite Identification

Common Name

2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine

Description

2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine has been detected, but not quantified in, nuts. This could make 2-(1,2,3,4-tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine.

Structure

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

HMDB0034894
     RDKit          3D
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.1232   -1.7891    1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -0.6833    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.8736    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.2441    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.0655   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -2.1912   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.1370   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.0755   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.1427   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    2.2601   -2.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    2.3852   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.3389   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    1.4866    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.7550    1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    1.3545    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.5259    1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -0.0153   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.2800   -1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -1.0970    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -2.2716    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    0.2255   -0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -1.6102    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    0.1874    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.5707    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.7452    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.2762    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -0.1957   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -2.6763   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.0579   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.2066   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    1.0056   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    3.2658   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.7103    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    3.3745    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.1464   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.5144    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    0.0217   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.2396   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.8091    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -1.2468    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -2.5346    0.4383 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
  3  5  1  0
  5  6  1  0
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 19 20  1  0
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 21  8  1  0
  1 22  1  0
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 20 41  1  0
M  END


  Mrv0541 02241209032D          

 21 21  0  0  0  0            999 V2000
   -3.5712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 13  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034894

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)CC1=NC(=CN=C1)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2

> <INCHI_KEY>
MBHUNOHYVYVNIP-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O7

> <MOLECULAR_WEIGHT>
304.2964

> <EXACT_MASS>
304.127051004

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.511605724554066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-4.596327548

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.090272546114242

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28345990869065

> <JCHEM_PKA_STRONGEST_BASIC>
0.3822068186018085

> <JCHEM_POLAR_SURFACE_AREA>
167.39000000000001

> <JCHEM_REFRACTIVITY>
68.91859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034894
     RDKit          3D
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.1232   -1.7891    1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -0.6833    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.8736    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.2441    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.0655   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -2.1912   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.1370   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.0755   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.1427   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    2.2601   -2.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    2.3852   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.3389   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    1.4866    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.7550    1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    1.3545    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.5259    1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -0.0153   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.2800   -1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -1.0970    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -2.2716    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    0.2255   -0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -1.6102    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    0.1874    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.5707    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.7452    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.2762    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -0.1957   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -2.6763   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.0579   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.2066   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    1.0056   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    3.2658   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.7103    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    3.3745    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.1464   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.5144    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    0.0217   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.2396   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.8091    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -1.2468    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -2.5346    0.4383 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
  3  5  1  0
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  5  7  1  0
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  8  9  2  0
  9 10  1  0
 10 11  2  0
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 13 15  1  0
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 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  2  0
 21  8  1  0
  1 22  1  0
  2 23  1  0
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  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.666   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.332   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.332   2.309   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -8.000   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.001  -1.539   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.336  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.666  -0.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.332   0.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.998  -0.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.332   2.306   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.000   0.767   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.998  -1.542   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.001  -2.309   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.330  -1.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.330  -0.003   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.001   0.764   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.333   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.664   0.767   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.664   2.306   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    6   19                                                  
CONECT    4    2                                                            
CONECT    5    1                                                            
CONECT    6    3                                                            
CONECT    7   14   18                                                       
CONECT    8    9   12                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   13   20                                                  
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18    7   17   19                                                  
CONECT   19    3   18                                                       
CONECT   20   10   16   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0034894
HETATM    1  O1  UNL     1       5.123  -1.789   1.048  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.335  -0.683   1.319  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.909  -0.874   0.809  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.166   0.244   1.099  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.007  -1.066  -0.675  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.788  -2.191  -0.990  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.683  -1.137  -1.389  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.860   0.076  -1.232  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.997   1.143  -2.121  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.256   2.260  -2.026  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.660   2.385  -1.049  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.808   1.339  -0.163  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.834   1.487   0.926  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.724   2.755   1.491  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.214   1.354   0.315  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.150   1.526   1.332  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.428  -0.015  -0.286  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.535  -0.280  -1.317  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.482  -1.097   0.742  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.876  -2.272   0.116  1.00  0.00           O  
HETATM   21  N2  UNL     1      -0.060   0.226  -0.268  1.00  0.00           N  
HETATM   22  H1  UNL     1       5.828  -1.610   0.386  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.782   0.187   0.840  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.289  -0.571   2.428  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.448  -1.745   1.321  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.037   0.276   2.090  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.573  -0.196  -1.080  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.406  -2.676  -1.763  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.114  -2.058  -1.118  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.926  -1.207  -2.484  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.747   1.006  -2.898  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.285   3.266  -0.927  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.625   0.710   1.663  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.254   3.375   0.898  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.375   2.146  -0.421  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.721   1.514   2.216  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.445   0.022  -0.769  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.269  -1.240  -1.220  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.231  -0.809   1.501  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.529  -1.247   1.279  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.769  -2.535   0.438  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3   23   24
CONECT    3    4    5   25
CONECT    4   26
CONECT    5    6    7   27
CONECT    6   28
CONECT    7    8   29   30
CONECT    8    9    9   21
CONECT    9   10   31
CONECT   10   11   11
CONECT   11   12   32
CONECT   12   13   21   21
CONECT   13   14   15   33
CONECT   14   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38
CONECT   19   20   39   40
CONECT   20   41
END

HMDB0034894
     RDKit          3D
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.1232   -1.7891    1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -0.6833    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.8736    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.2441    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.0655   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -2.1912   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.1370   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.0755   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.1427   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    2.2601   -2.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    2.3852   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.3389   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    1.4866    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.7550    1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    1.3545    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.5259    1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -0.0153   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.2800   -1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -1.0970    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -2.2716    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    0.2255   -0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -1.6102    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    0.1874    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.5707    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.7452    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.2762    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -0.1957   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -2.6763   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -2.0579   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.2066   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    1.0056   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    3.2658   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.7103    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    3.3745    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.1464   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.5144    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    0.0217   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.2396   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.8091    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -1.2468    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -2.5346    0.4383 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  2  0
 21  8  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-[6-(2,3,4-Trihydroxybutyl)pyrazinyl]-1,2,3,4-butanetetrol, 9ci	HMDB

Chemical Formula

C₁₂H₂₀N₂O₇

Average Molecular Weight

304.2964

Monoisotopic Molecular Weight

304.127051004

IUPAC Name

1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

Traditional Name

1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

CAS Registry Number

36806-15-2

SMILES

OCC(O)C(O)CC1=NC(=CN=C1)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2

InChI Key

MBHUNOHYVYVNIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Sugar alcohol
Heteroaromatic compound
Secondary alcohol
Polyol
Azacycle
Aromatic alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034894)
Cytoplasm (HMDB: HMDB0034894)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034894)

Source

Exogenous

Food

Food (HMDB: HMDB0034894)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0034894)

Not Available

Nutrient (HMDB: HMDB0034894)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168.5 - 168.8 °C	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	25.4 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.92 m³·mol⁻¹	ChemAxon
Polarizability	29.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.522	31661259
DarkChem	[M-H]-	166.315	31661259
DeepCCS	[M+H]+	164.452	30932474
DeepCCS	[M-H]-	162.094	30932474
DeepCCS	[M-2H]-	194.979	30932474
DeepCCS	[M+Na]+	170.545	30932474
AllCCS	[M+H]+	168.3	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	171.9	32859911
AllCCS	[M-H]-	169.0	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	169.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine	OCC(O)C(O)CC1=NC(=CN=C1)C(O)C(O)C(O)CO	3158.1	Standard polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine	OCC(O)C(O)CC1=NC(=CN=C1)C(O)C(O)C(O)CO	2741.2	Standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine	OCC(O)C(O)CC1=NC(=CN=C1)C(O)C(O)C(O)CO	2923.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O)C(O)CO)=N1	2954.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O)C(O)C(O)CO)=N1	2966.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TMS,isomer #3	C[Si](C)(C)OC(CC1=CN=CC(C(O)C(O)C(O)CO)=N1)C(O)CO	2922.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TMS,isomer #4	C[Si](C)(C)OC(C1=CN=CC(CC(O)C(O)CO)=N1)C(O)C(O)CO	2931.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TMS,isomer #5	C[Si](C)(C)OC(C(O)CO)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	2931.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TMS,isomer #6	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	2980.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TMS,isomer #7	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	2965.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O)C(O)C(O)CO)=N1	2928.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #10	C[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C)=N1	2923.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C)=N1	2921.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #12	C[Si](C)(C)OC(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO)=N1)C(O)CO	2875.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #13	C[Si](C)(C)OC(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO)=N1)C(O)CO	2839.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #14	C[Si](C)(C)OC(CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C)=N1)C(O)CO	2883.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #15	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(O)CO)=N1	2884.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #16	C[Si](C)(C)OC(C1=CN=CC(CC(O)C(O)CO)=N1)C(O[Si](C)(C)C)C(O)CO	2881.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #17	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	2935.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #18	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	2935.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #19	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	2885.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #2	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O)C(O)CO)=N1)O[Si](C)(C)C	2890.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #20	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	2892.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	2939.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO)=N1	2916.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO)=N1	2878.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C)=N1	2915.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #6	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O)C(O)CO[Si](C)(C)C)=N1	2913.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #7	C[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O)C(O)C(O)CO)=N1)O[Si](C)(C)C	2893.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #8	C[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO)=N1	2915.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TMS,isomer #9	C[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO)=N1	2884.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O)C(O)C(O)CO)=N1)O[Si](C)(C)C	2792.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #10	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=N1	2753.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=N1	2826.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #12	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C)=N1	2806.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #13	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2790.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #14	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)=N1	2773.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #15	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2819.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #16	C[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO)=N1)O[Si](C)(C)C	2758.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #17	C[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO)=N1)O[Si](C)(C)C	2753.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #18	C[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2822.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #19	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2790.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO)=N1	2786.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #20	C[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=N1	2787.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #21	C[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=N1	2864.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #22	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C)=N1	2839.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #23	C[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2818.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #24	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C)=N1	2814.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #25	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C)=N1	2851.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #26	C[Si](C)(C)OC(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=N1)C(O)CO	2723.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #27	C[Si](C)(C)OC(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=N1)C(O)CO	2788.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #28	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(O)CO)=N1	2763.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #29	C[Si](C)(C)OC(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1)C(O)CO	2760.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO)=N1	2778.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #30	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(O)CO)=N1	2744.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #31	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(O)CO)=N1	2786.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #32	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	2792.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #33	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	2768.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #34	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	2815.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #35	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	2783.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C)=N1	2845.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2820.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO)=N1)O[Si](C)(C)C	2738.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #7	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO)=N1)O[Si](C)(C)C	2741.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #8	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2795.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TMS,isomer #9	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O)C(O)CO[Si](C)(C)C)=N1)O[Si](C)(C)C	2764.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO)=N1)O[Si](C)(C)C	2666.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2720.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #11	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=N1)O[Si](C)(C)C	2630.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #12	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2678.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #13	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C)=N1)O[Si](C)(C)C	2654.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #14	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2644.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #15	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)=N1)O[Si](C)(C)C	2641.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #16	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2670.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #17	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2683.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #18	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)=N1	2660.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #19	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2691.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(O)CO)=N1)O[Si](C)(C)C	2655.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #20	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2673.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #21	C[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=N1)O[Si](C)(C)C	2653.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #22	C[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2695.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #23	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2669.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #24	C[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2665.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #25	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2648.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #26	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2693.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #27	C[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2713.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #28	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C)=N1	2690.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #29	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C)=N1	2729.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2702.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #30	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C)=N1	2698.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #31	C[Si](C)(C)OC(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1)C(O)CO	2664.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #32	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(O)CO)=N1	2635.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #33	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(O)CO)=N1	2663.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #34	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(O)CO)=N1	2652.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #35	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	2702.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2684.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=N1	2671.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=N1	2720.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #7	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2697.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2690.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2677.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=N1)O[Si](C)(C)C	2631.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2628.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #11	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2619.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #12	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)=N1)O[Si](C)(C)C	2611.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #13	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2626.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #14	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2599.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #15	C[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2648.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #16	C[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2625.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #17	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2616.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #18	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2636.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #19	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2612.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2642.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #20	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C)=N1	2658.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(O)CO)=N1	2632.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2630.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2614.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2598.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2639.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2645.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #8	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2632.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TMS,isomer #9	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2653.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2628.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,6TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2617.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,6TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2633.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,6TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2602.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,6TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1	2651.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,6TMS,isomer #6	C[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2629.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,6TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=N1	2627.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=N1)O[Si](C)(C)C	2666.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O)C(O)CO)=N1	3171.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O)C(O)C(O)CO)=N1	3185.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC1=CN=CC(C(O)C(O)C(O)CO)=N1)C(O)CO	3160.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C1=CN=CC(CC(O)C(O)CO)=N1)C(O)C(O)CO	3157.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	3164.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	3196.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	3182.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O)C(O)C(O)CO)=N1	3306.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3309.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3290.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=N1)C(O)CO	3275.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1)C(O)CO	3251.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1)C(O)CO	3278.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3260.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(C1=CN=CC(CC(O)C(O)CO)=N1)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3275.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	3321.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	3314.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	3280.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3283.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	3274.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	3302.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=N1	3281.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3252.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3276.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)=N1	3262.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O)C(O)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3294.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=N1	3314.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3298.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CC(C(O)C(O)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3379.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3337.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3395.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C)=N1	3367.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3358.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)=N1	3337.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3371.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3373.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3373.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3408.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3361.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=N1	3382.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3387.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3450.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3427.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3421.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3410.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3414.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1)C(O)CO	3338.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1)C(O)CO	3392.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3367.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1)C(O)CO	3358.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3375.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3336.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3364.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	3382.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	3359.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	3396.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O)C(O)CO)=N1	3350.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3413.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3370.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3345.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3343.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3377.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3335.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3487.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3514.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3477.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3558.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3522.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3499.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3490.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3486.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3512.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)=N1	3501.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3518.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3476.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3481.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3487.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3555.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3525.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3516.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3498.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3511.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(CO)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3546.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3540.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3564.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3520.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3524.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1)C(O)CO	3495.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3487.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3506.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3472.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(O)CO)=N1	3503.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3461.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3495.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3563.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3530.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3521.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3503.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1)O[Si](C)(C)C(C)(C)C	3639.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3649.9	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3678.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3673.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3692.6	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3625.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3654.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3683.8	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3675.5	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3697.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3645.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3698.4	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3695.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(O)CO)=N1	3637.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3670.2	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3650.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=CC(CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3634.0	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CC(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1)O[Si](C)(C)C(C)(C)C	3634.1	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=N1	3701.7	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=CC(CC(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3695.3	Semi standard non polar	33892256
2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CC1=CN=CC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=N1	3712.3	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 - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0iki-5690000000-7de1a9cb8141fdba207a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine GC-MS (5 TMS) - 70eV, Positive	splash10-0udi-3000069000-b6aa56b1c19aab248836	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 10V, Positive-QTOF	splash10-052r-0094000000-9b8beb6051a1a7ecd87e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 20V, Positive-QTOF	splash10-02tj-3590000000-436a3c6de3538d5be725	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 40V, Positive-QTOF	splash10-0300-5910000000-469d23587c12b8f90e63	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 10V, Negative-QTOF	splash10-0gvo-1192000000-18f44a14d61f2d078192	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 20V, Negative-QTOF	splash10-03dr-4790000000-147a36b0fc161d6b906a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 40V, Negative-QTOF	splash10-08gr-9330000000-798c533599f7d519bb0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 10V, Negative-QTOF	splash10-0udi-1689000000-1107f718f6c859843f9e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 20V, Negative-QTOF	splash10-0fl0-1920000000-06a4af2e484777407160	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 40V, Negative-QTOF	splash10-0kml-4910000000-af2900ef11fc8ade1461	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 10V, Positive-QTOF	splash10-0a4i-0059000000-a9dd6fe24ded8c4ad3c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 20V, Positive-QTOF	splash10-0699-0491000000-9dadece1e347fd3fc550	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 40V, Positive-QTOF	splash10-004i-2900000000-d2f5840fb6931711045c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013470

KNApSAcK ID

Not Available

Chemspider ID

13468534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12285901

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine (HMDB0034894)

MOL for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

3D MOL for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

3D SDF for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

3D-SDF for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

PDB for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

3D PDB for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

SMILES for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

INCHI for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

Structure for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

3D Structure for HMDB0034894 (2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra