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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:41:14 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039286

Secondary Accession Numbers

HMDB39286

Metabolite Identification

Common Name

1-O-Galloylfructose

Description

1-O-Galloylfructose belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 1-O-Galloylfructose has been detected, but not quantified in, green vegetables. This could make 1-O-galloylfructose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-O-Galloylfructose.

Structure

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

HMDB0039286
     RDKit          3D
1-O-Galloylfructose
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.1160   -1.8973   -0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.6852   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.1013   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.1836   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.6303   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.7717    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.8205   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.9016   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.2156    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -0.0646    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    0.3420    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.7687    2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.4787    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.6772   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -0.1990   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    1.1428   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.5480    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    2.8793   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    0.6317    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    1.0787    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.6880    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.5796    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -1.0940    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -0.9570   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.7179   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.5921    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.7961   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.9023   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    1.1552   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023   -0.8084    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    1.2753    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.6272    2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.4595    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    1.5981   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    1.7966   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    3.5374   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    2.0393    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -2.5610    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -2.1462    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv0541 05061310592D          

 23 24  0  0  0  0            999 V2000
    1.6308   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    3.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -3.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    0.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    1.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039286

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-6-1-5(2-7(15)9(6)17)12(20)22-4-13(21)11(19)10(18)8(16)3-23-13/h1-2,8,10-11,14-19,21H,3-4H2

> <INCHI_KEY>
WMYZHISPRKXOOF-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22404862826164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3,4,5-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.1733954343333335

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.220582586995643

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102798763722493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5271754059746163

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
72.1255

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,4,5-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039286
     RDKit          3D
1-O-Galloylfructose
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.1160   -1.8973   -0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.6852   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.1013   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.1836   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.6303   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.7717    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.8205   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.9016   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.2156    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -0.0646    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    0.3420    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.7687    2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.4787    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.6772   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -0.1990   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    1.1428   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.5480    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    2.8793   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    0.6317    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    1.0787    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.6880    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.5796    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -1.0940    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -0.9570   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.7179   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.5921    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.7961   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.9023   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    1.1552   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023   -0.8084    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    1.2753    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.6272    2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.4595    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    1.5981   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    1.7966   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    3.5374   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    2.0393    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -2.5610    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -2.1462    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  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       3.044  -2.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.377  -2.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.494   5.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.377   1.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.710  -2.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.044  -4.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.377  -4.433   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.010   5.391   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.710  -5.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.000   4.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.474   2.764   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.710  -0.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.957   2.497   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.378  -5.203   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.957  -5.203   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.537   6.838   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.710  -6.743   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.517   4.479   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.463   1.584   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.044   0.187   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.484   1.050   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.377   0.187   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.033   3.676   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5    7                                                       
CONECT    3    8   23                                                       
CONECT    4   13   22                                                       
CONECT    5    1    2   12                                                  
CONECT    6    1    9   14                                                  
CONECT    7    2    9   15                                                  
CONECT    8    3   10   16                                                  
CONECT    9    6    7   17                                                  
CONECT   10    8   11   18                                                  
CONECT   11   10   13   19                                                  
CONECT   12    5   20   22                                                  
CONECT   13    4   11   21   23                                             
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    4   12                                                       
CONECT   23    3   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039286
HETATM    1  O1  UNL     1       1.116  -1.897  -0.448  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.376  -0.685  -0.604  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.424   0.101  -1.179  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.838  -0.184  -1.640  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.856  -0.630  -0.581  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.388  -1.772   0.004  1.00  0.00           O  
HETATM    7  O4  UNL     1      -3.030  -0.820  -1.303  1.00  0.00           O  
HETATM    8  C4  UNL     1      -4.181  -0.902  -0.581  1.00  0.00           C  
HETATM    9  C5  UNL     1      -4.331   0.216   0.432  1.00  0.00           C  
HETATM   10  O5  UNL     1      -5.481  -0.065   1.170  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.113   0.342   1.297  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.974  -0.769   2.105  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.910   0.479   0.417  1.00  0.00           C  
HETATM   14  O7  UNL     1      -2.020   1.677  -0.302  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.678  -0.199  -0.159  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.007   1.143  -0.314  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.242   1.548   0.120  1.00  0.00           C  
HETATM   18  O8  UNL     1       4.640   2.879  -0.003  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.119   0.632   0.693  1.00  0.00           C  
HETATM   20  O9  UNL     1       6.354   1.079   1.117  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.794  -0.688   0.844  1.00  0.00           C  
HETATM   22  O10 UNL     1       5.689  -1.580   1.419  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.555  -1.094   0.409  1.00  0.00           C  
HETATM   24  H1  UNL     1      -0.836  -0.957  -2.469  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.274   0.718  -2.153  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.180  -1.592   0.951  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.032  -0.796  -1.286  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.337  -1.902  -0.089  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.494   1.155  -0.134  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.002  -0.808   0.820  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.285   1.275   1.912  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.391  -0.627   2.990  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.972   0.459   1.010  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.704   1.598  -1.000  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.292   1.797  -0.760  1.00  0.00           H  
HETATM   36  H13 UNL     1       4.007   3.537  -0.415  1.00  0.00           H  
HETATM   37  H14 UNL     1       6.636   2.039   1.026  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.408  -2.561   1.514  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.292  -2.146   0.528  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   24   25
CONECT    5    6    7   13
CONECT    6   26
CONECT    7    8
CONECT    8    9   27   28
CONECT    9   10   11   29
CONECT   10   30
CONECT   11   12   13   31
CONECT   12   32
CONECT   13   14   33
CONECT   14   34
CONECT   15   16   16   23
CONECT   16   17   35
CONECT   17   18   19   19
CONECT   18   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   22   23   23
CONECT   22   38
CONECT   23   39
END

HMDB0039286
     RDKit          3D
1-O-Galloylfructose
 39 40  0  0  0  0  0  0  0  0999 V2000
    1.1160   -1.8973   -0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.6852   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.1013   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.1836   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.6303   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.7717    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.8205   -1.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.9016   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.2156    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -0.0646    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    0.3420    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.7687    2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.4787    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.6772   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -0.1990   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    1.1428   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.5480    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    2.8793   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    0.6317    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    1.0787    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.6880    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -1.5796    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -1.0940    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -0.9570   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    0.7179   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.5921    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.7961   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.9023   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    1.1552   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023   -0.8084    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    1.2753    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.6272    2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.4595    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    1.5981   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    1.7966   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    3.5374   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    2.0393    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -2.5610    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -2.1462    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2,3,4,5-Tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.2601

Monoisotopic Molecular Weight

332.074346732

IUPAC Name

(2,3,4,5-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Traditional Name

(2,3,4,5-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

94356-19-1

SMILES

OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C13H16O10/c14-6-1-5(2-7(15)9(6)17)12(20)22-4-13(21)11(19)10(18)8(16)3-23-13/h1-2,8,10-11,14-19,21H,3-4H2

InChI Key

WMYZHISPRKXOOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0039286)

Source

Exogenous

Exogenous (HMDB: HMDB0039286)

Food

Food (HMDB: HMDB0039286)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039286)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039286)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 169 °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	19.5 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.13 m³·mol⁻¹	ChemAxon
Polarizability	30.22 Å³	ChemAxon
Number of Rings	2	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]+	175.326	31661259
DarkChem	[M-H]-	172.264	31661259
DeepCCS	[M+H]+	172.929	30932474
DeepCCS	[M-H]-	170.571	30932474
DeepCCS	[M-2H]-	204.638	30932474
DeepCCS	[M+Na]+	180.158	30932474
AllCCS	[M+H]+	174.9	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	177.8	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Galloylfructose	OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4716.0	Standard polar	33892256
1-O-Galloylfructose	OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3300.6	Standard non polar	33892256
1-O-Galloylfructose	OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3007.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-Galloylfructose,1TMS,isomer #1	C[Si](C)(C)OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3206.1	Semi standard non polar	33892256
1-O-Galloylfructose,1TMS,isomer #2	C[Si](C)(C)OC1(COC(=O)C2=CC(O)=C(O)C(O)=C2)OCC(O)C(O)C1O	3218.3	Semi standard non polar	33892256
1-O-Galloylfructose,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O)=CC(O)=C1O	3195.8	Semi standard non polar	33892256
1-O-Galloylfructose,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O)C(O)C2O)C=C1O	3177.9	Semi standard non polar	33892256
1-O-Galloylfructose,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(O)COC1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	3188.9	Semi standard non polar	33892256
1-O-Galloylfructose,1TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3188.9	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #1	C[Si](C)(C)OC1COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C)C(O)C1O	3147.7	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3046.5	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3061.4	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3119.2	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3058.3	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	3068.3	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	3044.4	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #16	C[Si](C)(C)OC1C(O)COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	3082.4	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	3082.2	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	3061.6	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #4	C[Si](C)(C)OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	3107.7	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #5	C[Si](C)(C)OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	3107.0	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O)=CC(O)=C1O	3132.6	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O)C=C1O	3093.8	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #8	C[Si](C)(C)OC1C(O)COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C)C1O	3112.4	Semi standard non polar	33892256
1-O-Galloylfructose,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(O)COC1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C	3124.8	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	3003.1	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2963.1	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #11	C[Si](C)(C)OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3046.9	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2953.9	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	2968.7	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3019.2	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2992.2	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O)C=C1O	2998.4	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C)C=C1O	2956.6	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #18	C[Si](C)(C)OC1C(O)COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C)C1O[Si](C)(C)C	3055.9	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2915.3	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O)C=C1O	3000.8	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2992.2	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2965.0	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2946.6	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2935.9	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2995.0	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2948.4	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #3	C[Si](C)(C)OC1COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3059.0	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #4	C[Si](C)(C)OC1COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3073.8	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2944.4	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	2945.0	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	2986.2	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2967.7	Semi standard non polar	33892256
1-O-Galloylfructose,3TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2951.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2943.0	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2909.5	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2941.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2919.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2959.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2910.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2941.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2969.0	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2945.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2945.0	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2931.0	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	2945.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2990.6	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2942.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2925.8	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2900.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2945.2	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2930.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	2995.7	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2975.9	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2947.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2941.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #7	C[Si](C)(C)OC1COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3052.7	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2925.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2930.9	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2943.0	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2909.7	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2914.6	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2963.5	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2940.4	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2931.3	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2933.2	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2914.9	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2947.1	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2933.4	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2946.8	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2929.4	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2978.7	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2921.6	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2909.2	Semi standard non polar	33892256
1-O-Galloylfructose,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2891.0	Semi standard non polar	33892256
1-O-Galloylfructose,6TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2962.9	Semi standard non polar	33892256
1-O-Galloylfructose,6TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2944.3	Semi standard non polar	33892256
1-O-Galloylfructose,6TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2946.6	Semi standard non polar	33892256
1-O-Galloylfructose,6TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2956.4	Semi standard non polar	33892256
1-O-Galloylfructose,6TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2921.8	Semi standard non polar	33892256
1-O-Galloylfructose,6TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2968.4	Semi standard non polar	33892256
1-O-Galloylfructose,7TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2976.6	Semi standard non polar	33892256
1-O-Galloylfructose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3472.5	Semi standard non polar	33892256
1-O-Galloylfructose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(COC(=O)C2=CC(O)=C(O)C(O)=C2)OCC(O)C(O)C1O	3482.3	Semi standard non polar	33892256
1-O-Galloylfructose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O)=CC(O)=C1O	3454.0	Semi standard non polar	33892256
1-O-Galloylfructose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O)C(O)C2O)C=C1O	3431.9	Semi standard non polar	33892256
1-O-Galloylfructose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(O)COC1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	3456.3	Semi standard non polar	33892256
1-O-Galloylfructose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3454.9	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C(C)(C)C)C(O)C1O	3642.3	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3557.4	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3568.4	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3607.9	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3556.3	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3572.6	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3569.2	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3574.0	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	3591.4	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3579.3	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3609.0	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3596.0	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O)=CC(O)=C1O	3606.5	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O)C=C1O	3589.9	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C(C)(C)C)C1O	3600.4	Semi standard non polar	33892256
1-O-Galloylfructose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(O)COC1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	3609.9	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	3713.6	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3731.7	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3695.5	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3684.6	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3681.6	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3754.7	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3725.2	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3726.9	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3722.8	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3700.3	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3659.8	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3744.0	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3707.4	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3665.8	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3712.9	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3668.6	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3705.2	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3708.6	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3718.8	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3724.0	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3650.2	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3683.0	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3716.7	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3672.6	Semi standard non polar	33892256
1-O-Galloylfructose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3709.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3832.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3832.8	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3879.8	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3822.7	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3811.0	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3872.0	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3829.8	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3896.5	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3855.1	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3869.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3834.9	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3820.9	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3880.9	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3882.4	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3883.9	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3837.1	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3829.5	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3795.0	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3913.3	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3873.8	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3888.9	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3871.7	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3836.1	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3809.7	Semi standard non polar	33892256
1-O-Galloylfructose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3872.9	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 - 1-O-Galloylfructose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-7923000000-b57d11258efe49a87c49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Galloylfructose GC-MS (5 TMS) - 70eV, Positive	splash10-004i-5230109000-0107158ce69bda13abd1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Galloylfructose 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 - 1-O-Galloylfructose 10V, Positive-QTOF	splash10-0fsi-0908000000-3276dc8538504b96202b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 20V, Positive-QTOF	splash10-0udi-0902000000-2234286018e69cdeef5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 40V, Positive-QTOF	splash10-0ufr-4900000000-2abec34e66546ab781b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 10V, Negative-QTOF	splash10-0i7l-9803000000-097b42ad9475bf37e6e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 20V, Negative-QTOF	splash10-016r-1900000000-97c919f0f27295a86835	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 40V, Negative-QTOF	splash10-002f-9700000000-634a7371b5fe48e2fa5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 10V, Positive-QTOF	splash10-0002-0789000000-9c57f993e640b32e544e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 20V, Positive-QTOF	splash10-0w59-0941000000-626714f8545aaf06b2ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 40V, Positive-QTOF	splash10-004i-4940000000-55d41844e035fd50d204	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 10V, Negative-QTOF	splash10-001i-0559000000-76cb0996d7cd5e90cba8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 20V, Negative-QTOF	splash10-0o90-2942000000-76ea13a3b2edf53186bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylfructose 40V, Negative-QTOF	splash10-00or-2900000000-810a867fafe8ee0b4749	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018831

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752599

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 1-O-Galloylfructose (HMDB0039286)

MOL for HMDB0039286 (1-O-Galloylfructose)

3D MOL for HMDB0039286 (1-O-Galloylfructose)

3D SDF for HMDB0039286 (1-O-Galloylfructose)

3D-SDF for HMDB0039286 (1-O-Galloylfructose)

PDB for HMDB0039286 (1-O-Galloylfructose)

3D PDB for HMDB0039286 (1-O-Galloylfructose)

SMILES for HMDB0039286 (1-O-Galloylfructose)

INCHI for HMDB0039286 (1-O-Galloylfructose)

Structure for HMDB0039286 (1-O-Galloylfructose)

3D Structure for HMDB0039286 (1-O-Galloylfructose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra