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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:20 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040626

Secondary Accession Numbers

HMDB40626

Metabolite Identification

Common Name

2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone

Description

2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone has been detected, but not quantified in, herbs and spices. This could make 2'',3'',6''-tris-O-(3,4,5-trihydroxybenzoyl)-3'-glucosyl-2',4',6'-trihydroxyacetophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone.

Structure

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


  Mrv0541 05061311592D          

 56 60  0  0  0  0            999 V2000
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M  END

HMDB0040626
     RDKit          3D
2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxya...
 86 90  0  0  0  0  0  0  0  0999 V2000
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 56 86  1  0
M  END


  Mrv0541 05061311592D          

 56 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040626

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3

> <INCHI_KEY>
AAXKOSGKHIOTGK-UHFFFAOYSA-N

> <FORMULA>
C35H30O21

> <MOLECULAR_WEIGHT>
786.6001

> <EXACT_MASS>
786.127958022

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.88709893635087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.916688115666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.121751613401198

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6480636629712135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6095105048604443

> <JCHEM_POLAR_SURFACE_AREA>
368.19000000000005

> <JCHEM_REFRACTIVITY>
182.81590000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040626
     RDKit          3D
2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxya...
 86 90  0  0  0  0  0  0  0  0999 V2000
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    1.8618   -1.7206   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 10 55  2  0
 55 56  1  0
 55  4  1  0
 42 11  1  0
 54 46  1  0
 26 18  1  0
 41 33  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 11 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 19 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 34 75  1  0
 36 76  1  0
 38 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 47 81  1  0
 49 82  1  0
 51 83  1  0
 53 84  1  0
 54 85  1  0
 56 86  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     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.671  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -16.004   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -14.671   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.003  16.170   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668  16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -18.672  10.780   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -16.004  15.400   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336  17.710   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -18.672  13.860   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11   16                                                       
CONECT    3   11   17                                                       
CONECT    4   12   18                                                       
CONECT    5   12   19                                                       
CONECT    6   13   20                                                       
CONECT    7   13   21                                                       
CONECT    8   14   15                                                       
CONECT    9   22   53                                                       
CONECT   10    1   23   36                                                  
CONECT   11    2    3   33                                                  
CONECT   12    4    5   34                                                  
CONECT   13    6    7   35                                                  
CONECT   14    8   23   37                                                  
CONECT   15    8   24   38                                                  
CONECT   16    2   25   39                                                  
CONECT   17    3   25   40                                                  
CONECT   18    4   26   41                                                  
CONECT   19    5   26   42                                                  
CONECT   20    6   27   43                                                  
CONECT   21    7   27   44                                                  
CONECT   22    9   28   54                                                  
CONECT   23   10   14   29                                                  
CONECT   24   15   29   30                                                  
CONECT   25   16   17   45                                                  
CONECT   26   18   19   46                                                  
CONECT   27   20   21   47                                                  
CONECT   28   22   31   48                                                  
CONECT   29   23   24   49                                                  
CONECT   30   24   32   54                                                  
CONECT   31   28   32   55                                                  
CONECT   32   30   31   56                                                  
CONECT   33   11   50   53                                                  
CONECT   34   12   51   55                                                  
CONECT   35   13   52   56                                                  
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53    9   33                                                       
CONECT   54   22   30                                                       
CONECT   55   31   34                                                       
CONECT   56   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

COMPND    HMDB0040626
HETATM    1  C1  UNL     1       0.167  -4.011  -7.152  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.364  -3.292  -5.879  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.517  -2.734  -5.777  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.584  -3.178  -4.806  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.832  -3.782  -4.907  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.316  -4.463  -5.952  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.684  -3.653  -3.776  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.290  -2.980  -2.688  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.141  -2.874  -1.607  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.055  -2.360  -2.555  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.739  -1.774  -1.287  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.609  -1.602  -1.099  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.184  -0.448  -1.371  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.655  -0.301  -1.326  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.301  -0.509  -0.110  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.673  -0.244  -0.099  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.154   0.162  -1.220  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.577  -0.361   0.990  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.884   0.034   0.836  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.819  -0.051   1.837  1.00  0.00           C  
HETATM   21  O7  UNL     1       9.141   0.356   1.657  1.00  0.00           O  
HETATM   22  C15 UNL     1       7.386  -0.569   3.056  1.00  0.00           C  
HETATM   23  O8  UNL     1       8.315  -0.661   4.086  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.104  -0.972   3.251  1.00  0.00           C  
HETATM   25  O9  UNL     1       5.635  -1.495   4.442  1.00  0.00           O  
HETATM   26  C17 UNL     1       5.200  -0.861   2.200  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.610   0.667  -0.431  1.00  0.00           C  
HETATM   28  O10 UNL     1       0.570   0.296   0.864  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.816   0.786  -1.083  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.550   1.783  -0.400  1.00  0.00           O  
HETATM   31  C20 UNL     1      -1.792   3.028  -0.954  1.00  0.00           C  
HETATM   32  O12 UNL     1      -1.320   3.229  -2.084  1.00  0.00           O  
HETATM   33  C21 UNL     1      -2.548   4.095  -0.305  1.00  0.00           C  
HETATM   34  C22 UNL     1      -3.220   3.936   0.889  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.876   4.994   1.477  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.578   4.875   2.703  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.879   6.244   0.889  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.518   7.326   1.446  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.216   6.439  -0.310  1.00  0.00           C  
HETATM   40  O15 UNL     1      -3.230   7.702  -0.890  1.00  0.00           O  
HETATM   41  C26 UNL     1      -2.575   5.368  -0.867  1.00  0.00           C  
HETATM   42  C27 UNL     1      -1.461  -0.535  -0.881  1.00  0.00           C  
HETATM   43  O16 UNL     1      -1.483  -0.656   0.576  1.00  0.00           O  
HETATM   44  C28 UNL     1      -2.655  -0.666   1.295  1.00  0.00           C  
HETATM   45  O17 UNL     1      -3.726  -0.559   0.607  1.00  0.00           O  
HETATM   46  C29 UNL     1      -2.688  -0.787   2.737  1.00  0.00           C  
HETATM   47  C30 UNL     1      -3.854  -0.743   3.460  1.00  0.00           C  
HETATM   48  C31 UNL     1      -3.846  -0.852   4.841  1.00  0.00           C  
HETATM   49  O18 UNL     1      -5.017  -0.805   5.579  1.00  0.00           O  
HETATM   50  C32 UNL     1      -2.678  -1.011   5.545  1.00  0.00           C  
HETATM   51  O19 UNL     1      -2.664  -1.122   6.947  1.00  0.00           O  
HETATM   52  C33 UNL     1      -1.503  -1.057   4.831  1.00  0.00           C  
HETATM   53  O20 UNL     1      -0.307  -1.216   5.538  1.00  0.00           O  
HETATM   54  C34 UNL     1      -1.523  -0.946   3.452  1.00  0.00           C  
HETATM   55  C35 UNL     1      -0.200  -2.466  -3.622  1.00  0.00           C  
HETATM   56  O21 UNL     1       1.027  -1.936  -3.634  1.00  0.00           O  
HETATM   57  H1  UNL     1      -0.038  -5.083  -6.975  1.00  0.00           H  
HETATM   58  H2  UNL     1      -0.554  -3.591  -7.837  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.172  -4.053  -7.727  1.00  0.00           H  
HETATM   60  H4  UNL     1      -2.166  -4.759  -6.791  1.00  0.00           H  
HETATM   61  H5  UNL     1      -3.652  -4.131  -3.869  1.00  0.00           H  
HETATM   62  H6  UNL     1      -4.064  -3.294  -1.642  1.00  0.00           H  
HETATM   63  H7  UNL     1      -1.018  -2.573  -0.503  1.00  0.00           H  
HETATM   64  H8  UNL     1       0.869   0.012  -2.376  1.00  0.00           H  
HETATM   65  H9  UNL     1       2.913   0.743  -1.684  1.00  0.00           H  
HETATM   66  H10 UNL     1       3.156  -0.982  -2.063  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.233   0.447  -0.132  1.00  0.00           H  
HETATM   68  H12 UNL     1       9.376   0.704   0.712  1.00  0.00           H  
HETATM   69  H13 UNL     1       9.273  -0.359   3.957  1.00  0.00           H  
HETATM   70  H14 UNL     1       6.225  -1.613   5.234  1.00  0.00           H  
HETATM   71  H15 UNL     1       4.188  -1.179   2.352  1.00  0.00           H  
HETATM   72  H16 UNL     1       1.167   1.562  -0.668  1.00  0.00           H  
HETATM   73  H17 UNL     1       1.230   0.796   1.455  1.00  0.00           H  
HETATM   74  H18 UNL     1      -0.543   1.062  -2.120  1.00  0.00           H  
HETATM   75  H19 UNL     1      -3.238   2.985   1.370  1.00  0.00           H  
HETATM   76  H20 UNL     1      -4.983   5.743   3.056  1.00  0.00           H  
HETATM   77  H21 UNL     1      -4.524   8.231   1.019  1.00  0.00           H  
HETATM   78  H22 UNL     1      -2.766   7.920  -1.765  1.00  0.00           H  
HETATM   79  H23 UNL     1      -2.056   5.497  -1.797  1.00  0.00           H  
HETATM   80  H24 UNL     1      -2.524  -0.487  -1.143  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.818  -0.617   2.967  1.00  0.00           H  
HETATM   82  H26 UNL     1      -5.871  -0.679   5.061  1.00  0.00           H  
HETATM   83  H27 UNL     1      -3.565  -1.088   7.406  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.247  -1.299   6.533  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.565  -0.987   2.962  1.00  0.00           H  
HETATM   86  H30 UNL     1       1.862  -1.721  -3.949  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3    4
CONECT    4    5    5   55
CONECT    5    6    7
CONECT    6   60
CONECT    7    8    8   61
CONECT    8    9   10
CONECT    9   62
CONECT   10   11   55   55
CONECT   11   12   42   63
CONECT   12   13
CONECT   13   14   27   64
CONECT   14   15   65   66
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   67
CONECT   20   21   22   22
CONECT   21   68
CONECT   22   23   24
CONECT   23   69
CONECT   24   25   26   26
CONECT   25   70
CONECT   26   71
CONECT   27   28   29   72
CONECT   28   73
CONECT   29   30   42   74
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   41
CONECT   34   35   75
CONECT   35   36   37   37
CONECT   36   76
CONECT   37   38   39
CONECT   38   77
CONECT   39   40   41   41
CONECT   40   78
CONECT   41   79
CONECT   42   43   80
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47   47   54
CONECT   47   48   81
CONECT   48   49   50   50
CONECT   49   82
CONECT   50   51   52
CONECT   51   83
CONECT   52   53   54   54
CONECT   53   84
CONECT   54   85
CONECT   55   56
CONECT   56   86
END

HMDB0040626
     RDKit          3D
2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxya...
 86 90  0  0  0  0  0  0  0  0999 V2000
    0.1674   -4.0115   -7.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -3.2919   -5.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -2.7343   -5.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -3.1779   -4.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6-(3-Acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₃₅H₃₀O₂₁

Average Molecular Weight

786.6001

Monoisotopic Molecular Weight

786.127958022

IUPAC Name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

152041-22-0

SMILES

CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3

InChI Key

AAXKOSGKHIOTGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Alkyl-phenylketone
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Acylphloroglucinol derivative
C-glycosyl compound
Benzoate ester
Acetophenone
Benzenetriol
Benzoic acid or derivatives
Phenylketone
Phloroglucinol derivative
Pyrogallol derivative
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Vinylogous acid
Secondary alcohol
1,2-diol
Ketone
Carboxylic acid ester
Ether
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040626)

Cellular substructure

Membrane (HMDB: HMDB0040626)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040626)

Source

Exogenous

Food

Food (HMDB: HMDB0040626)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040626)

Not Available

Nutrient (HMDB: HMDB0040626)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.87 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.92	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	368.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	182.82 m³·mol⁻¹	ChemAxon
Polarizability	73.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	256.619	30932474
DeepCCS	[M-H]-	254.794	30932474
DeepCCS	[M-2H]-	288.518	30932474
DeepCCS	[M+Na]+	262.293	30932474
AllCCS	[M+H]+	259.4	32859911
AllCCS	[M+H-H2O]+	259.0	32859911
AllCCS	[M+NH4]+	259.7	32859911
AllCCS	[M+Na]+	259.7	32859911
AllCCS	[M-H]-	264.0	32859911
AllCCS	[M+Na-2H]-	267.3	32859911
AllCCS	[M+HCOO]-	271.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone	CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	8719.9	Standard polar	33892256
2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone	CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	5727.3	Standard non polar	33892256
2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone	CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O	7260.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0902015000-bfd8b541a87e44406a4b	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 10V, Positive-QTOF	splash10-014r-0500207900-aa9a54f94d369f2ca7bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 20V, Positive-QTOF	splash10-0gb9-0900316500-7ab217e6b840dfda478b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 40V, Positive-QTOF	splash10-0fvj-0901201100-b0435a7127ba043ddc30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 10V, Negative-QTOF	splash10-014r-0900003600-0b10a980eb36afd042a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 20V, Negative-QTOF	splash10-014i-0900101200-ad993b6da112cabc674e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 40V, Negative-QTOF	splash10-014i-0900000000-c18aa5ecafe9a60b3411	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 10V, Negative-QTOF	splash10-000i-0500014900-e9217a92c08089840f4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 20V, Negative-QTOF	splash10-0gdi-0900013400-59d036416edfffe55dba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 40V, Negative-QTOF	splash10-00or-1900012800-19a7084b5a5c8624e161	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 10V, Positive-QTOF	splash10-014r-0300006900-2e43f319bd5dc213e415	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 20V, Positive-QTOF	splash10-0uy0-0900004600-5e6be7bb3fb0b1fc4c70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone 40V, Positive-QTOF	splash10-0udi-0900101300-8242caa6ee037f4d0406	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020417

KNApSAcK ID

Not Available

Chemspider ID

35014980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752873

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone (HMDB0040626)

MOL for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D MOL for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D SDF for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D-SDF for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

PDB for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D PDB for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

SMILES for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

INCHI for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

Structure for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D Structure for HMDB0040626 (2'',3'',6''-Tris-O-(3,4,5-trihydroxybenzoyl)-3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra