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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:12 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033652

Secondary Accession Numbers

HMDB33652

Metabolite Identification

Common Name

Prunin 4'',6''-di-O-gallate

Description

Prunin 4'',6''-di-O-gallate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on Prunin 4'',6''-di-O-gallate.

Structure

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


  Mrv0541 05061307162D          

 53 58  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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
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 35 31  1  0  0  0  0
 36 16  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 33  2  0  0  0  0
 48 34  2  0  0  0  0
 49 12  1  0  0  0  0
 49 33  1  0  0  0  0
 50 17  1  0  0  0  0
 50 35  1  0  0  0  0
 51 24  1  0  0  0  0
 51 25  1  0  0  0  0
 52 26  1  0  0  0  0
 52 35  1  0  0  0  0
 53 32  1  0  0  0  0
 53 34  1  0  0  0  0
M  END

HMDB0033652
     RDKit          3D
Prunin 4'',6''-di-O-gallate
 83 88  0  0  0  0  0  0  0  0999 V2000
   -0.9221    1.9015    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    1.7971    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4816   -1.2267    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1433   -1.2034   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9469    1.9007    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307162D          

 53 58  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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0033652

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O18/c36-16-3-1-13(2-4-16)24-11-19(38)27-18(37)9-17(10-25(27)51-24)50-35-31(46)30(45)32(53-34(48)15-7-22(41)29(44)23(42)8-15)26(52-35)12-49-33(47)14-5-20(39)28(43)21(40)6-14/h1-10,24,26,30-32,35-37,39-46H,11-12H2

> <INCHI_KEY>
ZSOGABTVFMGBCT-UHFFFAOYSA-N

> <FORMULA>
C35H30O18

> <MOLECULAR_WEIGHT>
738.6019

> <EXACT_MASS>
738.143214156

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
69.93002872535521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.736247724333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.368530191343288

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.791352402206064

> <JCHEM_PKA_STRONGEST_BASIC>
-3.914543028499712

> <JCHEM_POLAR_SURFACE_AREA>
299.66

> <JCHEM_REFRACTIVITY>
174.9636000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033652
     RDKit          3D
Prunin 4'',6''-di-O-gallate
 83 88  0  0  0  0  0  0  0  0999 V2000
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 53 83  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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335 -12.320   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  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    3   13                                                       
CONECT    2    4   13                                                       
CONECT    3    1   16                                                       
CONECT    4    2   16                                                       
CONECT    5   14   20                                                       
CONECT    6   14   21                                                       
CONECT    7   15   22                                                       
CONECT    8   15   23                                                       
CONECT    9   17   18                                                       
CONECT   10   17   25                                                       
CONECT   11   19   24                                                       
CONECT   12   26   49                                                       
CONECT   13    1    2   24                                                  
CONECT   14    5    6   33                                                  
CONECT   15    7    8   34                                                  
CONECT   16    3    4   36                                                  
CONECT   17    9   10   50                                                  
CONECT   18    9   27   37                                                  
CONECT   19   11   27   38                                                  
CONECT   20    5   28   39                                                  
CONECT   21    6   28   40                                                  
CONECT   22    7   29   41                                                  
CONECT   23    8   29   42                                                  
CONECT   24   11   13   51                                                  
CONECT   25   10   27   51                                                  
CONECT   26   12   32   52                                                  
CONECT   27   18   19   25                                                  
CONECT   28   20   21   43                                                  
CONECT   29   22   23   44                                                  
CONECT   30   31   32   45                                                  
CONECT   31   30   35   46                                                  
CONECT   32   26   30   53                                                  
CONECT   33   14   47   49                                                  
CONECT   34   15   48   53                                                  
CONECT   35   31   50   52                                                  
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   12   33                                                       
CONECT   50   17   35                                                       
CONECT   51   24   25                                                       
CONECT   52   26   35                                                       
CONECT   53   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0033652
HETATM    1  O1  UNL     1      -0.922   1.902   0.116  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.188   1.797   0.049  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.737   0.857   0.821  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.364  -0.085   1.704  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.482  -1.227   1.283  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.207  -0.972   0.933  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.143  -1.203  -0.399  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.473  -0.924  -0.592  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.293   0.040  -0.189  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.007   0.920   0.814  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.947   1.901   1.144  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.617   2.756   2.154  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.125   1.952   0.458  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.444   1.077  -0.561  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.520   0.127  -0.873  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.647   1.211  -1.191  1.00  0.00           O  
HETATM   17  C11 UNL     1       6.755   1.877  -0.728  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.954   0.980  -0.652  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.860  -0.312  -0.220  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.938  -1.158  -0.136  1.00  0.00           C  
HETATM   21  C15 UNL     1      10.172  -0.650  -0.516  1.00  0.00           C  
HETATM   22  O7  UNL     1      11.246  -1.541  -0.419  1.00  0.00           O  
HETATM   23  C16 UNL     1      10.320   0.645  -0.959  1.00  0.00           C  
HETATM   24  C17 UNL     1       9.188   1.460  -1.023  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.554   2.563   0.577  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.134   2.962   0.784  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.792   4.067   1.204  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.080  -2.635  -0.786  1.00  0.00           C  
HETATM   29  O9  UNL     1      -0.113  -2.704  -2.185  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.338  -3.173  -0.184  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.015  -3.930   0.964  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.245  -2.055   0.226  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.368  -2.604   0.878  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.647  -2.320   0.418  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.716  -1.551  -0.593  1.00  0.00           O  
HETATM   36  C24 UNL     1      -5.844  -2.863   1.046  1.00  0.00           C  
HETATM   37  C25 UNL     1      -7.054  -2.500   0.504  1.00  0.00           C  
HETATM   38  C26 UNL     1      -8.203  -3.005   1.058  1.00  0.00           C  
HETATM   39  O13 UNL     1      -9.427  -2.644   0.515  1.00  0.00           O  
HETATM   40  C27 UNL     1      -8.135  -3.865   2.144  1.00  0.00           C  
HETATM   41  O14 UNL     1      -9.343  -4.327   2.641  1.00  0.00           O  
HETATM   42  C28 UNL     1      -6.911  -4.226   2.685  1.00  0.00           C  
HETATM   43  O15 UNL     1      -6.872  -5.084   3.767  1.00  0.00           O  
HETATM   44  C29 UNL     1      -5.763  -3.716   2.125  1.00  0.00           C  
HETATM   45  C30 UNL     1      -2.891   2.707  -0.854  1.00  0.00           C  
HETATM   46  C31 UNL     1      -2.171   3.642  -1.582  1.00  0.00           C  
HETATM   47  C32 UNL     1      -2.769   4.533  -2.461  1.00  0.00           C  
HETATM   48  O16 UNL     1      -1.981   5.452  -3.166  1.00  0.00           O  
HETATM   49  C33 UNL     1      -4.128   4.498  -2.626  1.00  0.00           C  
HETATM   50  O17 UNL     1      -4.795   5.348  -3.478  1.00  0.00           O  
HETATM   51  C34 UNL     1      -4.883   3.573  -1.911  1.00  0.00           C  
HETATM   52  O18 UNL     1      -6.257   3.539  -2.078  1.00  0.00           O  
HETATM   53  C35 UNL     1      -4.248   2.699  -1.043  1.00  0.00           C  
HETATM   54  H1  UNL     1      -3.309  -0.591   2.093  1.00  0.00           H  
HETATM   55  H2  UNL     1      -1.904   0.297   2.659  1.00  0.00           H  
HETATM   56  H3  UNL     1      -1.448  -1.922   2.178  1.00  0.00           H  
HETATM   57  H4  UNL     1      -0.504  -0.526  -1.031  1.00  0.00           H  
HETATM   58  H5  UNL     1       1.100   0.899   1.395  1.00  0.00           H  
HETATM   59  H6  UNL     1       3.166   3.477   2.509  1.00  0.00           H  
HETATM   60  H7  UNL     1       3.773  -0.563  -1.677  1.00  0.00           H  
HETATM   61  H8  UNL     1       7.029   2.686  -1.481  1.00  0.00           H  
HETATM   62  H9  UNL     1       6.899  -0.696   0.069  1.00  0.00           H  
HETATM   63  H10 UNL     1       8.833  -2.182   0.210  1.00  0.00           H  
HETATM   64  H11 UNL     1      11.814  -1.649   0.396  1.00  0.00           H  
HETATM   65  H12 UNL     1      11.287   1.020  -1.248  1.00  0.00           H  
HETATM   66  H13 UNL     1       9.331   2.469  -1.372  1.00  0.00           H  
HETATM   67  H14 UNL     1       7.207   3.489   0.612  1.00  0.00           H  
HETATM   68  H15 UNL     1       6.868   1.958   1.445  1.00  0.00           H  
HETATM   69  H16 UNL     1       0.814  -3.266  -0.450  1.00  0.00           H  
HETATM   70  H17 UNL     1       0.576  -3.346  -2.495  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.818  -3.873  -0.904  1.00  0.00           H  
HETATM   72  H19 UNL     1      -0.024  -3.924   1.099  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.512  -1.419  -0.631  1.00  0.00           H  
HETATM   74  H21 UNL     1      -7.097  -1.832  -0.336  1.00  0.00           H  
HETATM   75  H22 UNL     1      -9.491  -2.028  -0.265  1.00  0.00           H  
HETATM   76  H23 UNL     1      -9.421  -4.956   3.426  1.00  0.00           H  
HETATM   77  H24 UNL     1      -6.023  -5.383   4.202  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.793  -3.973   2.518  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.094   3.715  -1.491  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.344   6.121  -3.814  1.00  0.00           H  
HETATM   81  H28 UNL     1      -4.347   6.050  -4.037  1.00  0.00           H  
HETATM   82  H29 UNL     1      -6.754   4.156  -2.698  1.00  0.00           H  
HETATM   83  H30 UNL     1      -4.847   1.982  -0.491  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   54   55
CONECT    5    6   32   56
CONECT    6    7
CONECT    7    8   28   57
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   58
CONECT   11   12   13   13
CONECT   12   59
CONECT   13   14   26
CONECT   14   15   15   16
CONECT   15   60
CONECT   16   17
CONECT   17   18   25   61
CONECT   18   19   19   24
CONECT   19   20   62
CONECT   20   21   21   63
CONECT   21   22   23
CONECT   22   64
CONECT   23   24   24   65
CONECT   24   66
CONECT   25   26   67   68
CONECT   26   27   27
CONECT   28   29   30   69
CONECT   29   70
CONECT   30   31   32   71
CONECT   31   72
CONECT   32   33   73
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   44
CONECT   37   38   74
CONECT   38   39   40   40
CONECT   39   75
CONECT   40   41   42
CONECT   41   76
CONECT   42   43   44   44
CONECT   43   77
CONECT   44   78
CONECT   45   46   46   53
CONECT   46   47   79
CONECT   47   48   49   49
CONECT   48   80
CONECT   49   50   51
CONECT   50   81
CONECT   51   52   53   53
CONECT   52   82
CONECT   53   83
END

HMDB0033652
     RDKit          3D
Prunin 4'',6''-di-O-gallate
 83 88  0  0  0  0  0  0  0  0999 V2000
   -0.9221    1.9015    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    1.7971    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    0.8569    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -0.0851    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.2267    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -0.9720    0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -1.2034   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -0.9242   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.0405   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.9203    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.9007    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    2.7563    2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    1.9525    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    1.0770   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    0.1272   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    1.2106   -1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.8766   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    0.9800   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.3123   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.1578   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1724   -0.6500   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2464   -1.5406   -0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3200    0.6450   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882    1.4600   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    2.5634    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    2.9622    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    4.0671    1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -2.6351   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -2.7045   -2.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -3.1729   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -3.9295    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -2.0549    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -2.6041    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -2.3195    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156   -1.5513   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -2.8630    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -2.4999    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031   -3.0053    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4272   -2.6438    0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1347   -3.8646    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3434   -4.3272    2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9115   -4.2259    2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722   -5.0838    3.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632   -3.7165    2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    2.7070   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    3.6421   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    4.5326   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    5.4522   -3.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277    4.4985   -2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    5.3482   -3.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826    3.5728   -1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573    3.5393   -2.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    2.6992   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.5913    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.2969    2.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.9224    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.5258   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002    0.8991    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    3.4768    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -0.5633   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.6858   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995   -0.6964    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8329   -2.1822    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144   -1.6486    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    1.0204   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313    2.4690   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070    3.4890    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    1.9577    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -3.2663   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -3.3462   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -3.8734   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -3.9243    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -1.4193   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0974   -1.8323   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4913   -2.0277   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4205   -4.9557    3.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234   -5.3833    4.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -3.9729    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    3.7149   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    6.1208   -3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    6.0500   -4.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7544    4.1564   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    1.9818   -0.4907 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
  2 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 32  5  1  0
 44 36  1  0
 53 45  1  0
 15  9  1  0
 24 18  1  0
 26 13  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  7 57  1  0
 10 58  1  0
 12 59  1  0
 15 60  1  0
 17 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 37 74  1  0
 39 75  1  0
 41 76  1  0
 43 77  1  0
 44 78  1  0
 46 79  1  0
 48 80  1  0
 50 81  1  0
 52 82  1  0
 53 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prunin 4'',6''-di-O-gallic acid	Generator
4'',6''-Di-O-galloylprunin	HMDB
(4,5-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator
Prunin 4'',6''-digallic acid	Generator

Chemical Formula

C₃₅H₃₀O₁₈

Average Molecular Weight

738.6019

Monoisotopic Molecular Weight

738.143214156

IUPAC Name

4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H30O18/c36-16-3-1-13(2-4-16)24-11-19(38)27-18(37)9-17(10-25(27)51-24)50-35-31(46)30(45)32(53-34(48)15-7-22(41)29(44)23(42)8-15)26(52-35)12-49-33(47)14-5-20(39)28(43)21(40)6-14/h1-10,24,26,30-32,35-37,39-46H,11-12H2

InChI Key

ZSOGABTVFMGBCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Tannin
Flavanone
Flavan
Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Chromone
Benzoate ester
Chromane
1-benzopyran
Benzopyran
Benzoic acid or derivatives
Pyrogallol derivative
Benzenetriol
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Vinylogous acid
Ketone
Secondary alcohol
1,2-diol
Carboxylic acid ester
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033652)
Cell membrane (HMDB: HMDB0033652)

Source

Exogenous

Exogenous (HMDB: HMDB0033652)

Food

Food (HMDB: HMDB0033652)

Endogenous

Plant

Plant (HMDB: HMDB0033652)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033652)

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	0.32 g/L	ALOGPS
logP	3.18	ALOGPS
logP	3.74	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.96 m³·mol⁻¹	ChemAxon
Polarizability	69.93 Å³	ChemAxon
Number of Rings	6	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]+	263.182	31661259
DarkChem	[M-H]-	249.993	31661259
DeepCCS	[M+H]+	258.545	30932474
DeepCCS	[M-H]-	256.649	30932474
DeepCCS	[M-2H]-	290.255	30932474
DeepCCS	[M+Na]+	264.273	30932474
AllCCS	[M+H]+	253.7	32859911
AllCCS	[M+H-H2O]+	253.2	32859911
AllCCS	[M+NH4]+	254.1	32859911
AllCCS	[M+Na]+	254.2	32859911
AllCCS	[M-H]-	249.2	32859911
AllCCS	[M+Na-2H]-	252.1	32859911
AllCCS	[M+HCOO]-	255.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.74 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2066 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	85.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2487.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	156.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	133.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	135.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	770.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	607.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	524.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	868.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	521.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1845.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	268.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	426.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prunin 4'',6''-di-O-gallate	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1	7917.8	Standard polar	33892256
Prunin 4'',6''-di-O-gallate	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1	5859.5	Standard non polar	33892256
Prunin 4'',6''-di-O-gallate	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1	7014.1	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 - Prunin 4'',6''-di-O-gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-1642490100-d0518b4364df05af4099	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 4'',6''-di-O-gallate GC-MS (TMS_2_16) - 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 - Prunin 4'',6''-di-O-gallate 10V, Positive-QTOF	splash10-00di-0490030400-8eb4b2cccdaa508ff9ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 20V, Positive-QTOF	splash10-05fr-0490000000-09b656a7668185ad6dd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 40V, Positive-QTOF	splash10-0uk9-0940000000-9a99b1fb49b8f227be37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 10V, Negative-QTOF	splash10-01bi-0941120500-635da702b3b33935cc40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 20V, Negative-QTOF	splash10-01b9-0961010000-327f48da95ffb7ab30a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 40V, Negative-QTOF	splash10-01b9-1950000000-9488605c8469332a2ff6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 10V, Positive-QTOF	splash10-000i-0000000900-c06e018fe53dcb8b9f35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 20V, Positive-QTOF	splash10-014s-0400009600-a4da658c916db04447f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 40V, Positive-QTOF	splash10-014i-0300009000-8c27991386fdd8f34474	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 10V, Negative-QTOF	splash10-000i-0000000900-1bfd39a94d52450308ed	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 20V, Negative-QTOF	splash10-00kr-0000017900-228a699e1be2a0a2b509	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 4'',6''-di-O-gallate 40V, Negative-QTOF	splash10-014i-0900031000-397eb8e94bc3b18da9c6	2021-09-25	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

FDB011754

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

74819374

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Prunin 4'',6''-di-O-gallate → 6-[4-(7-{[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunin 4'',6''-di-O-gallate → 6-[(7-{[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunin 4'',6''-di-O-gallate → 6-(5-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunin 4'',6''-di-O-gallate → 6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunin 4'',6''-di-O-gallate → 6-(5-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunin 4'',6''-di-O-gallate → 6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Prunin 4'',6''-di-O-gallate → 4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate	details
Prunin 4'',6''-di-O-gallate → Prunin 6''-O-gallate	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Prunin 4'',6''-di-O-gallate → [4-(7-{[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid	details
Prunin 4'',6''-di-O-gallate → (4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid	details
Prunin 4'',6''-di-O-gallate → (4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid	details

Showing metabocard for Prunin 4'',6''-di-O-gallate (HMDB0033652)

MOL for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

3D MOL for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

3D SDF for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

3D-SDF for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

PDB for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

3D PDB for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

SMILES for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

INCHI for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

Structure for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

3D Structure for HMDB0033652 (Prunin 4'',6''-di-O-gallate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions