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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:51:08 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034068

Secondary Accession Numbers

HMDB34068

Metabolite Identification

Common Name

Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)

Description

Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 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. Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) has been detected, but not quantified in, fruits. This could make maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside).

Structure

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


  Mrv0541 05061307332D          

 50 54  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 22  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 50 33  1  0  0  0  0
M  END

HMDB0034068
     RDKit          3D
Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.1585   -0.4688    1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -0.9868    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307332D          

 50 54  0  0  0  0            999 V2000
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 12  1  2  0  0  0  0
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 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
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 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
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 39 20  1  0  0  0  0
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 41 25  2  0  0  0  0
 42 26  1  0  0  0  0
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 47 33  2  0  0  0  0
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 49 22  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 50 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034068

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)33(47)50-31-29(45)27(43)22(11-48-32(46)14-8-20(39)26(42)21(40)9-14)49-30(31)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2

> <INCHI_KEY>
KLKOBSQIPPYKDT-UHFFFAOYSA-N

> <FORMULA>
C33H28O17

> <MOLECULAR_WEIGHT>
696.5652

> <EXACT_MASS>
696.13264947

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49921732090814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
4.2337897506666655

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.780399576026589

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.210146274277571

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902244994051

> <JCHEM_POLAR_SURFACE_AREA>
301.43

> <JCHEM_REFRACTIVITY>
167.2239000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034068
     RDKit          3D
Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.1585   -0.4688    1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -0.9868    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -1.6576   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -1.6666    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -0.2886    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -0.5017    0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.6811    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.1245    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.8205    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    1.9722    2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    0.2574    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.9339    2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8345    2.5615   -0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4954    0.5557   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.4655   -2.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8507    1.1304   -1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9169    0.4442    2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -0.7742    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3195   -0.6727    0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327   -1.4041   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -1.9634   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8480   -1.4938   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3248    2.7652    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2455   -0.9617    3.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -5.5414    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2832   -2.5619   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    1.2341   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    3.9879   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    5.9873   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    9.2675   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 74  1  0
 45 75  1  0
 47 76  1  0
 49 77  1  0
 50 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4   12                                                       
CONECT    2    5   12                                                       
CONECT    3    6   13                                                       
CONECT    4    1   15                                                       
CONECT    5    2   15                                                       
CONECT    6    3   16                                                       
CONECT    7   13   17                                                       
CONECT    8   14   20                                                       
CONECT    9   14   21                                                       
CONECT   10   18   19                                                       
CONECT   11   22   48                                                       
CONECT   12    1    2   33                                                  
CONECT   13    3    7   25                                                  
CONECT   14    8    9   32                                                  
CONECT   15    4    5   34                                                  
CONECT   16    6   17   35                                                  
CONECT   17    7   16   36                                                  
CONECT   18   10   23   37                                                  
CONECT   19   10   24   38                                                  
CONECT   20    8   26   39                                                  
CONECT   21    9   26   40                                                  
CONECT   22   11   27   49                                                  
CONECT   23   18   25   28                                                  
CONECT   24   19   28   30                                                  
CONECT   25   13   23   41                                                  
CONECT   26   20   21   42                                                  
CONECT   27   22   29   43                                                  
CONECT   28   23   24   44                                                  
CONECT   29   27   31   45                                                  
CONECT   30   24   31   49                                                  
CONECT   31   29   30   50                                                  
CONECT   32   14   46   48                                                  
CONECT   33   12   47   50                                                  
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   11   32                                                       
CONECT   49   22   30                                                       
CONECT   50   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0034068
HETATM    1  O1  UNL     1      -3.159  -0.469   1.830  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.752  -0.987   0.863  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.941  -1.658  -0.092  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.575  -1.667   0.156  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.900  -0.289   0.077  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.389  -0.502   0.461  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.173   0.681   0.666  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.431   0.124   1.200  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.058   0.821   2.240  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.625   1.972   2.624  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.158   0.257   2.864  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.669  -0.934   2.532  1.00  0.00           C  
HETATM   13  O5  UNL     1       5.797  -1.478   3.188  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.066  -1.677   1.490  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.617  -2.984   1.278  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.371  -3.504   2.214  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.437  -3.829   0.129  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.223  -5.214   0.333  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.104  -6.055  -0.727  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.184  -5.628  -2.027  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.062  -6.445  -3.124  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.398  -4.265  -2.228  1.00  0.00           C  
HETATM   23  O8  UNL     1       4.487  -3.791  -3.516  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.523  -3.378  -1.159  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.968  -1.118   0.865  1.00  0.00           C  
HETATM   26  O9  UNL     1       2.297  -1.750  -0.134  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.282   1.200  -0.781  1.00  0.00           C  
HETATM   28  O10 UNL     1       0.834   2.561  -0.714  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.517   3.707  -0.571  1.00  0.00           C  
HETATM   30  O11 UNL     1       2.757   3.666  -0.460  1.00  0.00           O  
HETATM   31  C20 UNL     1       0.770   4.958  -0.543  1.00  0.00           C  
HETATM   32  C21 UNL     1      -0.592   4.923  -0.885  1.00  0.00           C  
HETATM   33  C22 UNL     1      -1.368   6.043  -0.824  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.772   7.225  -0.412  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.563   8.335  -0.357  1.00  0.00           O  
HETATM   36  C24 UNL     1       0.557   7.293  -0.072  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.339   6.147  -0.139  1.00  0.00           C  
HETATM   38  C26 UNL     1       0.495   0.556  -1.817  1.00  0.00           C  
HETATM   39  O13 UNL     1       1.081  -0.466  -2.545  1.00  0.00           O  
HETATM   40  C27 UNL     1      -0.894   0.134  -1.392  1.00  0.00           C  
HETATM   41  O14 UNL     1      -1.851   1.130  -1.540  1.00  0.00           O  
HETATM   42  C28 UNL     1      -5.201  -0.929   0.705  1.00  0.00           C  
HETATM   43  C29 UNL     1      -5.913  -0.286   1.707  1.00  0.00           C  
HETATM   44  C30 UNL     1      -7.269  -0.200   1.671  1.00  0.00           C  
HETATM   45  O15 UNL     1      -7.917   0.444   2.684  1.00  0.00           O  
HETATM   46  C31 UNL     1      -7.941  -0.774   0.602  1.00  0.00           C  
HETATM   47  O16 UNL     1      -9.319  -0.673   0.597  1.00  0.00           O  
HETATM   48  C32 UNL     1      -7.233  -1.404  -0.382  1.00  0.00           C  
HETATM   49  O17 UNL     1      -7.955  -1.963  -1.433  1.00  0.00           O  
HETATM   50  C33 UNL     1      -5.848  -1.494  -0.349  1.00  0.00           C  
HETATM   51  H1  UNL     1      -1.098  -2.245  -0.708  1.00  0.00           H  
HETATM   52  H2  UNL     1      -1.239  -2.174   1.063  1.00  0.00           H  
HETATM   53  H3  UNL     1      -1.410   0.393   0.740  1.00  0.00           H  
HETATM   54  H4  UNL     1       0.621   1.309   1.327  1.00  0.00           H  
HETATM   55  H5  UNL     1       2.325   2.765   2.886  1.00  0.00           H  
HETATM   56  H6  UNL     1       4.627   0.834   3.679  1.00  0.00           H  
HETATM   57  H7  UNL     1       6.246  -0.962   3.938  1.00  0.00           H  
HETATM   58  H8  UNL     1       4.159  -5.541   1.380  1.00  0.00           H  
HETATM   59  H9  UNL     1       3.936  -7.120  -0.571  1.00  0.00           H  
HETATM   60  H10 UNL     1       3.876  -7.414  -3.022  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.649  -2.809  -3.674  1.00  0.00           H  
HETATM   62  H12 UNL     1       4.688  -2.313  -1.373  1.00  0.00           H  
HETATM   63  H13 UNL     1       2.283  -2.562  -0.591  1.00  0.00           H  
HETATM   64  H14 UNL     1       2.356   1.234  -0.934  1.00  0.00           H  
HETATM   65  H15 UNL     1      -1.078   3.988  -1.216  1.00  0.00           H  
HETATM   66  H16 UNL     1      -2.422   5.987  -1.101  1.00  0.00           H  
HETATM   67  H17 UNL     1      -1.261   9.268  -0.078  1.00  0.00           H  
HETATM   68  H18 UNL     1       1.049   8.180   0.248  1.00  0.00           H  
HETATM   69  H19 UNL     1       2.390   6.122   0.113  1.00  0.00           H  
HETATM   70  H20 UNL     1       0.253   1.333  -2.643  1.00  0.00           H  
HETATM   71  H21 UNL     1       0.539  -0.704  -3.333  1.00  0.00           H  
HETATM   72  H22 UNL     1      -1.224  -0.726  -1.983  1.00  0.00           H  
HETATM   73  H23 UNL     1      -2.016   1.607  -0.671  1.00  0.00           H  
HETATM   74  H24 UNL     1      -5.369   0.153   2.527  1.00  0.00           H  
HETATM   75  H25 UNL     1      -8.907   0.548   2.722  1.00  0.00           H  
HETATM   76  H26 UNL     1      -9.833  -1.087  -0.151  1.00  0.00           H  
HETATM   77  H27 UNL     1      -7.522  -2.440  -2.185  1.00  0.00           H  
HETATM   78  H28 UNL     1      -5.326  -1.996  -1.142  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4
CONECT    4    5   51   52
CONECT    5    6   40   53
CONECT    6    7
CONECT    7    8   27   54
CONECT    8    9    9   25
CONECT    9   10   11
CONECT   10   55
CONECT   11   12   12   56
CONECT   12   13   14
CONECT   13   57
CONECT   14   15   25   25
CONECT   15   16   16   17
CONECT   17   18   18   24
CONECT   18   19   58
CONECT   19   20   20   59
CONECT   20   21   22
CONECT   21   60
CONECT   22   23   24   24
CONECT   23   61
CONECT   24   62
CONECT   25   26
CONECT   26   63
CONECT   27   28   38   64
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   37
CONECT   32   33   65
CONECT   33   34   34   66
CONECT   34   35   36
CONECT   35   67
CONECT   36   37   37   68
CONECT   37   69
CONECT   38   39   40   70
CONECT   39   71
CONECT   40   41   72
CONECT   41   73
CONECT   42   43   43   50
CONECT   43   44   74
CONECT   44   45   46   46
CONECT   45   75
CONECT   46   47   48
CONECT   47   76
CONECT   48   49   50   50
CONECT   49   77
CONECT   50   78
END

HMDB0034068
     RDKit          3D
Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.1585   -0.4688    1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -0.9868    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -1.6576   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -1.6666    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -0.2886    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -0.5017    0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.6811    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.1245    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.8205    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    1.9722    2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    0.2574    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.9339    2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -1.4780    3.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -1.6771    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.9842    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -3.5045    2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -3.8291    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -5.2140    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -6.0553   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -5.6277   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -6.4446   -3.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -4.2647   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -3.7913   -3.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -3.3778   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -1.1177    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -1.7503   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    1.2003   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    2.5615   -0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    3.7073   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    3.6655   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    4.9583   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    4.9234   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    6.0428   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    7.2248   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    8.3352   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    7.2928   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    6.1471   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    0.5557   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.4655   -2.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.1344   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.1304   -1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -0.9287    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132   -0.2860    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2686   -0.1998    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169    0.4442    2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -0.7742    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3195   -0.6727    0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2327   -1.4041   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -1.9634   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8480   -1.4938   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -2.2449   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -2.1742    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.3929    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.3087    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    2.7652    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    0.8342    3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -0.9617    3.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -5.5414    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -7.1197   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -7.4137   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -2.8086   -3.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -2.3133   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -2.5619   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    1.2341   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    3.9879   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    5.9873   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    9.2675   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    8.1803    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    6.1216    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    1.3333   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -0.7042   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.7259   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    1.6067   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    0.1530    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    0.5481    2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8334   -1.0867   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5219   -2.4398   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258   -1.9957   -1.1418 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
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 14 25  2  0
 25 26  1  0
  7 27  1  0
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 31 32  2  0
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 33 34  2  0
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 27 38  1  0
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  2 42  1  0
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 48 49  1  0
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 40  5  1  0
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 25  8  1  0
 37 31  1  0
 24 17  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  0
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 45 75  1  0
 47 76  1  0
 49 77  1  0
 50 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₃H₂₈O₁₇

Average Molecular Weight

696.5652

Monoisotopic Molecular Weight

696.13264947

IUPAC Name

{6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

Traditional Name

{6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

92631-85-1

SMILES

OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)33(47)50-31-29(45)27(43)22(11-48-32(46)14-8-20(39)26(42)21(40)9-14)49-30(31)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034068)

Cellular substructure

Membrane (HMDB: HMDB0034068)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034068)

Source

Exogenous

Food

Food (HMDB: HMDB0034068)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034068)

Not Available

Nutrient (HMDB: HMDB0034068)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 194 °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	0.49 g/L	ALOGPS
logP	2.76	ALOGPS
logP	4.23	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	301.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167.22 m³·mol⁻¹	ChemAxon
Polarizability	66.5 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
DarkChem	[M+H]+	254.112	31661259
DarkChem	[M-H]-	247.728	31661259
DeepCCS	[M+H]+	238.639	30932474
DeepCCS	[M-H]-	236.71	30932474
DeepCCS	[M-2H]-	270.053	30932474
DeepCCS	[M+Na]+	244.38	30932474
AllCCS	[M+H]+	250.7	32859911
AllCCS	[M+H-H2O]+	249.9	32859911
AllCCS	[M+NH4]+	251.5	32859911
AllCCS	[M+Na]+	251.7	32859911
AllCCS	[M-H]-	249.2	32859911
AllCCS	[M+Na-2H]-	252.0	32859911
AllCCS	[M+HCOO]-	255.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)	OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O	7981.3	Standard polar	33892256
Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)	OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O	5344.7	Standard non polar	33892256
Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)	OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O	6657.5	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 - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0940460000-d6d11b209f2e8de4923e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) GC-MS (TMS_2_14) - 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 - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 10V, Positive-QTOF	splash10-00ba-0900057000-5a3cd56879727af39e1a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 20V, Positive-QTOF	splash10-0fi9-0900132000-e24d788637cc97b51fd2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 40V, Positive-QTOF	splash10-0fmr-1910001000-a2c2a8aa5559449fadf6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 10V, Negative-QTOF	splash10-014j-0910024000-65c05a4324d1d6412180	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 20V, Negative-QTOF	splash10-014r-1910000000-8adec8efeba44ff5bfea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 40V, Negative-QTOF	splash10-00kr-1900000000-6d3d1260a6c34e971062	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 10V, Positive-QTOF	splash10-0fb9-0900054000-8cee8110f8323abedcb0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 20V, Positive-QTOF	splash10-0udr-2900011000-acb7a53fdf724e5d69a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 40V, Positive-QTOF	splash10-0gid-3900001000-77e7dc12007bd137706e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 10V, Negative-QTOF	splash10-0002-0100129000-09d59b4d5ad989f46079	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 20V, Negative-QTOF	splash10-0mkv-1932045000-ad3179a407f5b4913efe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) 40V, Negative-QTOF	splash10-000f-9800416000-79a80e031f64f52f1c7f	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

FDB012317

KNApSAcK ID

Not Available

Chemspider ID

35013696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751522

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 Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) (HMDB0034068)

MOL for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

3D MOL for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

3D SDF for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

3D-SDF for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

PDB for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

3D PDB for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

SMILES for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

INCHI for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

Structure for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

3D Structure for HMDB0034068 (Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra