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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:14:24 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035284

Secondary Accession Numbers

HMDB35284

Metabolite Identification

Common Name

D-Fructosazine

Description

D-Fructosazine 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. Based on a literature review very few articles have been published on D-Fructosazine.

Structure

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

HMDB0035284
     RDKit          3D
D-Fructosazine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -7.1977    0.5148   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.4946   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.0160   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -1.2878    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.0514   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.7793   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.2986    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    0.4665    1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.1076    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    0.2858   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.4203   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.1649    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    0.3153   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.3168   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -0.1445    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -1.5187    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    0.2964    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    1.6521    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.5731   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.3894   -1.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.2310    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -0.3599    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3823    0.9819   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    1.5151   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -0.1982   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    0.6840    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -1.2845    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.0925   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.2139   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.3810    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.4976    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    0.5068   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.4170   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    0.2247   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.2976    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.9968    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.1998    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    2.1507    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058   -1.6405    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -0.3462    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    0.2874   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.4330    2.0677 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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  1  0
 21 22  2  0
 22  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 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
 21 42  1  0
M  END


  Mrv0541 05061308212D          

 22 22  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  2  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035284

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C1=CN=C(C=N1)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2

> <INCHI_KEY>
NPWQIVOYGNUVEB-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O8

> <MOLECULAR_WEIGHT>
320.2958

> <EXACT_MASS>
320.121965626

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.874520180878598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-5.311486008666667

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.553942449989858

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01045304022343

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16193864332438246

> <JCHEM_POLAR_SURFACE_AREA>
187.62

> <JCHEM_REFRACTIVITY>
70.25679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035284
     RDKit          3D
D-Fructosazine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -7.1977    0.5148   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.4946   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.0160   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -1.2878    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.0514   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.7793   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.2986    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    0.4665    1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.1076    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    0.2858   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.4203   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.1649    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    0.3153   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.3168   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -0.1445    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -1.5187    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    0.2964    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    1.6521    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.5731   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.3894   -1.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.2310    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -0.3599    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3823    0.9819   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    1.5151   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -0.1982   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    0.6840    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -1.2845    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.0925   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.2139   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.3810    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.4976    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    0.5068   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.4170   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    0.2247   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.2976    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.9968    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.1998    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    2.1507    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058   -1.6405    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -0.3462    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    0.2874   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.4330    2.0677 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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  1  0
 21 22  2  0
 22  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 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
 21 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.002   6.160   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       8.002   9.240   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1    5   13                                                       
CONECT    2    6   14                                                       
CONECT    3    7   15                                                       
CONECT    4    8   16                                                       
CONECT    5    1    9   14                                                  
CONECT    6    2   10   13                                                  
CONECT    7    3   11   17                                                  
CONECT    8    4   12   18                                                  
CONECT    9    5   11   19                                                  
CONECT   10    6   12   20                                                  
CONECT   11    7    9   21                                                  
CONECT   12    8   10   22                                                  
CONECT   13    1    6                                                       
CONECT   14    2    5                                                       
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0035284
HETATM    1  O1  UNL     1      -7.198   0.515  -1.012  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.852   0.495  -1.357  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.014  -0.016  -0.182  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.373  -1.288   0.189  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.538   0.051  -0.549  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.225  -0.779  -1.596  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.735  -0.299   0.643  1.00  0.00           C  
HETATM    8  O4  UNL     1      -3.044   0.466   1.779  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.295  -0.108   0.374  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.770   0.286  -0.814  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.583   0.420  -0.967  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.413   0.165   0.059  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.846   0.315  -0.140  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.155  -0.317  -1.342  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.726  -0.144   0.950  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.664  -1.519   1.173  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.152   0.296   0.792  1.00  0.00           C  
HETATM   18  O7  UNL     1       5.243   1.652   0.532  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.987  -0.573  -0.081  1.00  0.00           C  
HETATM   20  O8  UNL     1       5.672  -0.389  -1.401  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.883  -0.231   1.256  1.00  0.00           C  
HETATM   22  N2  UNL     1      -0.453  -0.360   1.394  1.00  0.00           N  
HETATM   23  H1  UNL     1      -7.382   0.982  -0.171  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.546   1.515  -1.602  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.745  -0.198  -2.223  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.197   0.684   0.650  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.903  -1.285   1.038  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.375   1.092  -0.908  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.978  -1.214  -2.030  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.853  -1.381   0.945  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.274   0.498   2.404  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.405   0.507  -1.647  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.023   1.417  -0.368  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.808   0.225  -2.104  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.429   0.298   1.954  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.622  -1.997   0.301  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.663   0.200   1.838  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.464   2.151   0.873  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.906  -1.641   0.232  1.00  0.00           H  
HETATM   40  H18 UNL     1       7.085  -0.346   0.016  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.264   0.287  -1.808  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.569  -0.433   2.068  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3   24   25
CONECT    3    4    5   26
CONECT    4   27
CONECT    5    6    7   28
CONECT    6   29
CONECT    7    8    9   30
CONECT    8   31
CONECT    9   10   10   22
CONECT   10   11   32
CONECT   11   12   12
CONECT   12   13   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
CONECT   21   22   22   42
END

HMDB0035284
     RDKit          3D
D-Fructosazine
 42 42  0  0  0  0  0  0  0  0999 V2000
   -7.1977    0.5148   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.4946   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.0160   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -1.2878    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.0514   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.7793   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.2986    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    0.4665    1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.1076    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    0.2858   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.4203   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.1649    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    0.3153   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.3168   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -0.1445    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -1.5187    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    0.2964    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    1.6521    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.5731   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.3894   -1.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.2310    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -0.3599    1.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3823    0.9819   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    1.5151   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -0.1982   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973    0.6840    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -1.2845    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.0925   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.2139   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.3810    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.4976    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    0.5068   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.4170   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    0.2247   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.2976    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.9968    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.1998    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    2.1507    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058   -1.6405    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -0.3462    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    0.2874   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.4330    2.0677 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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  1  0
 21 22  2  0
 22  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 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
 21 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,5-Bis(1,2,3,4-tetrahydroxybutyl)pyrazine	HMDB
D-arabino-Form	HMDB
Fructosazine	HMDB

Chemical Formula

C₁₂H₂₀N₂O₈

Average Molecular Weight

320.2958

Monoisotopic Molecular Weight

320.121965626

IUPAC Name

1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

Traditional Name

1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

CAS Registry Number

13185-73-4

SMILES

OCC(O)C(O)C(O)C1=CN=C(C=N1)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2

InChI Key

NPWQIVOYGNUVEB-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: HMDB0035284)
Cytoplasm (HMDB: HMDB0035284)

Source

Exogenous

Food

Food (HMDB: HMDB0035284)

Not Available

Nutrient (HMDB: HMDB0035284)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	237 °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	29.3 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-5.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	187.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.26 m³·mol⁻¹	ChemAxon
Polarizability	30.87 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]+	175.39	31661259
DarkChem	[M-H]-	170.527	31661259
DeepCCS	[M+H]+	167.531	30932474
DeepCCS	[M-H]-	165.173	30932474
DeepCCS	[M-2H]-	198.058	30932474
DeepCCS	[M+Na]+	173.624	30932474
AllCCS	[M+H]+	170.8	32859911
AllCCS	[M+H-H2O]+	168.0	32859911
AllCCS	[M+NH4]+	173.5	32859911
AllCCS	[M+Na]+	174.3	32859911
AllCCS	[M-H]-	172.0	32859911
AllCCS	[M+Na-2H]-	171.8	32859911
AllCCS	[M+HCOO]-	171.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Fructosazine	OCC(O)C(O)C(O)C1=CN=C(C=N1)C(O)C(O)C(O)CO	3340.8	Standard polar	33892256
D-Fructosazine	OCC(O)C(O)C(O)C1=CN=C(C=N1)C(O)C(O)C(O)CO	3011.5	Standard non polar	33892256
D-Fructosazine	OCC(O)C(O)C(O)C1=CN=C(C=N1)C(O)C(O)C(O)CO	3066.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Fructosazine,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3117.9	Semi standard non polar	33892256
D-Fructosazine,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3126.1	Semi standard non polar	33892256
D-Fructosazine,1TMS,isomer #3	C[Si](C)(C)OC(C(O)CO)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3087.3	Semi standard non polar	33892256
D-Fructosazine,1TMS,isomer #4	C[Si](C)(C)OC(C1=CN=C(C(O)C(O)C(O)CO)C=N1)C(O)C(O)CO	3088.4	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3045.2	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #10	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	3025.0	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #11	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2976.6	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #12	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	3004.4	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #13	C[Si](C)(C)OC(C1=CN=C(C(O)C(O)C(O)CO)C=N1)C(O[Si](C)(C)C)C(O)CO	3019.8	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #14	C[Si](C)(C)OC(C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1)C(O)C(O)CO	2977.7	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #15	C[Si](C)(C)OC(C(O)CO)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2935.9	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #16	C[Si](C)(C)OC(C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1)C(O)C(O)CO	3053.8	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	2999.2	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3047.0	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	3032.3	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2977.2	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #6	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	3009.6	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #7	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O)C(O)CO[Si](C)(C)C)C=N1	3009.2	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #8	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3014.4	Semi standard non polar	33892256
D-Fructosazine,2TMS,isomer #9	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3059.2	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	2881.4	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #10	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	2863.9	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)C=N1	2841.0	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #12	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2855.9	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #13	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2845.9	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #14	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	2889.5	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #15	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C)C=N1	2880.8	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #16	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2869.5	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #17	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2903.1	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #18	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2866.1	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #19	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(O)CO)C=N1	2900.4	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(O)CO)C=N1	2921.3	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #20	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2864.2	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #21	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2843.4	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #22	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2880.2	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #23	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2869.3	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #24	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2867.0	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #25	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2909.0	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #26	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2870.3	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #27	C[Si](C)(C)OC(C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1)C(O)C(O)CO	2854.2	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #28	C[Si](C)(C)OC(C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1)C(O[Si](C)(C)C)C(O)CO	2826.2	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2911.2	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2860.7	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	2896.8	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2878.1	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #7	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(O)CO)C=N1	2875.4	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #8	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2830.8	Semi standard non polar	33892256
D-Fructosazine,3TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2821.1	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(O)CO)C=N1	2816.1	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2778.9	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #11	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2806.6	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #12	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2785.1	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2794.8	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #14	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2767.3	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #15	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2807.8	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #16	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2704.6	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #17	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2713.8	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #18	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	2771.1	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #19	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)C=N1	2746.8	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2760.4	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #20	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2707.4	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #21	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2750.9	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #22	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)C=N1	2733.3	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #23	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2728.5	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #24	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)C=N1	2704.8	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #25	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2726.7	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #26	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2781.4	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #27	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C)C=N1	2767.2	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #28	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2761.0	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #29	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2769.8	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2737.4	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #30	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2747.1	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #31	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2743.7	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #32	C[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2791.1	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #33	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2746.7	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #34	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2774.1	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #35	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2754.8	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #36	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2741.5	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #37	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2795.8	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #38	C[Si](C)(C)OC(C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1)C(O[Si](C)(C)C)C(O)CO	2704.0	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	2789.5	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2765.3	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2754.0	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2750.3	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	2810.9	Semi standard non polar	33892256
D-Fructosazine,4TMS,isomer #9	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2784.2	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(O)CO)C=N1	2725.5	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2725.0	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #11	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2706.3	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #12	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2742.3	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #13	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2724.0	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #14	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2705.6	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #15	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2679.9	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #16	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2736.9	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #17	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2732.9	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #18	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2705.6	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #19	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2677.2	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(O)CO)C=N1	2699.3	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #20	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2711.0	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #21	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)C=N1	2697.1	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #22	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2673.1	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #23	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)C=N1	2654.8	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #24	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2673.7	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #25	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2711.7	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #26	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2697.5	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #27	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2728.1	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #28	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2696.8	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C)C=N1	2735.8	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2724.3	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2694.6	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2704.9	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #7	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2697.5	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2684.9	Semi standard non polar	33892256
D-Fructosazine,5TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2654.4	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)C=N1	2676.7	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2641.8	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #11	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2704.7	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #12	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2687.4	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2711.4	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #14	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2682.2	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #15	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)C=N1	2666.6	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #16	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2686.5	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)C=N1	2702.5	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2687.4	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2670.1	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2648.4	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2685.4	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2667.5	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #8	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2652.8	Semi standard non polar	33892256
D-Fructosazine,6TMS,isomer #9	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2673.2	Semi standard non polar	33892256
D-Fructosazine,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=N1	2717.0	Semi standard non polar	33892256
D-Fructosazine,7TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2700.8	Semi standard non polar	33892256
D-Fructosazine,7TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2723.8	Semi standard non polar	33892256
D-Fructosazine,7TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2683.4	Semi standard non polar	33892256
D-Fructosazine,8TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C=N1	2757.5	Semi standard non polar	33892256
D-Fructosazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3315.4	Semi standard non polar	33892256
D-Fructosazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3332.6	Semi standard non polar	33892256
D-Fructosazine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3307.9	Semi standard non polar	33892256
D-Fructosazine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C1=CN=C(C(O)C(O)C(O)CO)C=N1)C(O)C(O)CO	3295.7	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3421.9	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3413.5	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3385.6	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3417.1	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(C1=CN=C(C(O)C(O)C(O)CO)C=N1)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3407.9	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1)C(O)C(O)CO	3376.6	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3338.2	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1)C(O)C(O)CO	3407.0	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3380.9	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3421.9	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3400.8	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3353.3	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3395.8	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)C=N1	3383.6	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3400.2	Semi standard non polar	33892256
D-Fructosazine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O)C(O)CO)C=N1	3444.1	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #1	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=C(C(O)C(O)C(O)CO)C=N1	3442.8	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3444.6	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)C=N1	3393.2	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3472.9	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3432.5	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3482.2	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C)C=N1	3439.2	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3423.1	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3471.1	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3413.0	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #19	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=C(C(O)C(O)C(O)CO)C=N1	3471.0	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #2	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=C(C(O)C(O)C(O)CO)C=N1	3499.0	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3442.1	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3421.5	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3467.4	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3490.9	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3457.1	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3513.7	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3453.9	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1)C(O)C(O)CO	3450.4	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3401.6	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3467.9	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3426.5	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3468.6	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=N1	3438.0	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #7	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=C(C(O)C(O)C(O)CO)C=N1	3454.2	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3412.0	Semi standard non polar	33892256
D-Fructosazine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3388.6	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #1	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=C(C(O)C(O)C(O)CO)C=N1	3560.7	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3538.3	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3595.6	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=N1	3554.2	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3560.9	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=N1	3525.4	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=N1	3545.0	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #16	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=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3524.4	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,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=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3506.0	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #18	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=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3563.8	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(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)C=N1	3518.9	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #2	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=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3524.5	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3500.9	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3567.5	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)C=N1	3539.7	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3533.1	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)C=N1	3510.6	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3525.9	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3605.7	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C)C=N1	3572.0	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3567.8	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(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)C=N1	3551.5	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #3	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=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3517.6	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #30	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=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3554.2	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #31	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=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3538.7	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C1=CN=C(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)C=N1	3594.5	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3532.4	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3596.2	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3561.8	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3551.4	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3631.9	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(C1=CN=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3482.0	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #4	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=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3558.5	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(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)C=N1	3516.9	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #6	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=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3557.5	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #7	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=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3539.8	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #8	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=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3596.3	Semi standard non polar	33892256
D-Fructosazine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(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)C=N1	3544.5	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #1	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=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C=N1	3676.3	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(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)C=N1	3669.7	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #11	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=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3686.6	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #12	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=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3762.9	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(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)C=N1	3731.8	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #14	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=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3718.5	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(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)C=N1	3702.0	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(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)C=N1	3709.9	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1=CN=C(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)C=N1	3709.7	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #18	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=C(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=N1	3687.2	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #19	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=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3656.2	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #2	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=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3663.8	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #20	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=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3726.2	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(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)C=N1	3703.8	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #22	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=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3686.7	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(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)C=N1	3672.2	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(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)C=N1	3691.5	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(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)C=N1	3721.4	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #26	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=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3676.0	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(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)C=N1	3743.9	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(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)C=N1	3711.7	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #3	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=C(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3715.1	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C1=CN=C(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)C=N1	3667.7	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #5	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=C(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=N1	3656.9	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #6	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=C(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3716.9	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C(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)C=N1	3691.3	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #8	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=C(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=N1	3673.7	Semi standard non polar	33892256
D-Fructosazine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C(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)C=N1	3659.4	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 - D-Fructosazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h00-9274000000-119f1dd20493cc8386b6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Fructosazine GC-MS (5 TMS) - 70eV, Positive	splash10-014i-4000059000-758fcc8f788a97e94128	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Fructosazine 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 - D-Fructosazine 10V, Positive-QTOF	splash10-00di-1029000000-11feb844d31181e382b3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 20V, Positive-QTOF	splash10-03di-9121000000-a2346c0dc1011877afd0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 40V, Positive-QTOF	splash10-08gi-9300000000-c912333946ff38853b60	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 10V, Negative-QTOF	splash10-0aor-4394000000-2d352cbabc89c2b70cbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 20V, Negative-QTOF	splash10-0bvv-9451000000-b32fd8b36aedd268c114	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 40V, Negative-QTOF	splash10-0btc-9100000000-4228fcb73711d57cc10e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 10V, Negative-QTOF	splash10-014j-0984000000-ae1a0d360830f4beee5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 20V, Negative-QTOF	splash10-05n1-0940000000-621b3520858a2c41bd8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 40V, Negative-QTOF	splash10-0ap3-3930000000-bd12c9f70259a82a812b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 10V, Positive-QTOF	splash10-0fki-0069000000-261ecdfa982e474cfc6e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 20V, Positive-QTOF	splash10-0g0l-0196000000-5342f57abd0613f734cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Fructosazine 40V, Positive-QTOF	splash10-001i-2910000000-f0bc8c5845c34edbe4f0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB013946

KNApSAcK ID

Not Available

Chemspider ID

10130994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11956719

PDB ID

Not Available

ChEBI ID

175089

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 D-Fructosazine (HMDB0035284)

MOL for HMDB0035284 (D-Fructosazine)

3D MOL for HMDB0035284 (D-Fructosazine)

3D SDF for HMDB0035284 (D-Fructosazine)

3D-SDF for HMDB0035284 (D-Fructosazine)

PDB for HMDB0035284 (D-Fructosazine)

3D PDB for HMDB0035284 (D-Fructosazine)

SMILES for HMDB0035284 (D-Fructosazine)

INCHI for HMDB0035284 (D-Fructosazine)

Structure for HMDB0035284 (D-Fructosazine)

3D Structure for HMDB0035284 (D-Fructosazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra