NP-MRD: Showing NP-Card for 2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate (NP0280052)

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Record Information

Version

2.0

Created at

2022-09-09 05:39:14 UTC

Updated at

2022-09-09 05:39:14 UTC

NP-MRD ID

NP0280052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2,3,4,6-Tetragalloyl-D-glucopyranose belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 2,3,4,6-Tetragalloyl-D-glucopyranose is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,3,4,6-Tetragalloyl-D-glucopyranose has been detected, but not quantified in, herbs and spices and tea. 2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate is found in Arctostaphylos uva-ursi, Eucalyptus viminalis, Euphorbia jolkinii and Sanguisorba officinalis. This could make 2,3,4,6-tetragalloyl-D-glucopyranose a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310552D          

 56 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 34 73  1  0
  9 62  1  1
 14 63  1  0
 16 64  1  0
 18 65  1  0
 20 66  1  0
 21 67  1  0
M  END


  Mrv0541 05061310552D          

 56 60  0  0  0  0            999 V2000
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   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 18  5  1  0  0  0  0
 19  6  2  0  0  0  0
 20  7  1  0  0  0  0
 21  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 29  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 30  2  0  0  0  0
 48 31  2  0  0  0  0
 49 32  2  0  0  0  0
 50 33  2  0  0  0  0
 51 34  1  0  0  0  0
 52  9  1  0  0  0  0
 52 30  1  0  0  0  0
 53 22  1  0  0  0  0
 53 34  1  0  0  0  0
 54 27  1  0  0  0  0
 54 31  1  0  0  0  0
 55 28  1  0  0  0  0
 55 32  1  0  0  0  0
 56 29  1  0  0  0  0
 56 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2

> <INCHI_KEY>
RJINLRBSXMOGAQ-UHFFFAOYSA-N

> <FORMULA>
C34H28O22

> <MOLECULAR_WEIGHT>
788.5729

> <EXACT_MASS>
788.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
72.95720746521786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.4058763166666672

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9527182771505

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.526297011450691

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548941022880393

> <JCHEM_POLAR_SURFACE_AREA>
377.4200000000001

> <JCHEM_REFRACTIVITY>
178.98220000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.668  -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     -12.003  17.710   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -20.005  11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.671   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1   10   14                                                       
CONECT    2   10   15                                                       
CONECT    3   11   16                                                       
CONECT    4   11   17                                                       
CONECT    5   12   18                                                       
CONECT    6   12   19                                                       
CONECT    7   13   20                                                       
CONECT    8   13   21                                                       
CONECT    9   22   52                                                       
CONECT   10    1    2   30                                                  
CONECT   11    3    4   31                                                  
CONECT   12    5    6   32                                                  
CONECT   13    7    8   33                                                  
CONECT   14    1   23   35                                                  
CONECT   15    2   23   36                                                  
CONECT   16    3   24   37                                                  
CONECT   17    4   24   38                                                  
CONECT   18    5   25   39                                                  
CONECT   19    6   25   40                                                  
CONECT   20    7   26   41                                                  
CONECT   21    8   26   42                                                  
CONECT   22    9   27   53                                                  
CONECT   23   14   15   43                                                  
CONECT   24   16   17   44                                                  
CONECT   25   18   19   45                                                  
CONECT   26   20   21   46                                                  
CONECT   27   22   28   54                                                  
CONECT   28   27   29   55                                                  
CONECT   29   28   34   56                                                  
CONECT   30   10   47   52                                                  
CONECT   31   11   48   54                                                  
CONECT   32   12   49   55                                                  
CONECT   33   13   50   56                                                  
CONECT   34   29   51   53                                                  
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52    9   30                                                       
CONECT   53   22   34                                                       
CONECT   54   27   31                                                       
CONECT   55   28   32                                                       
CONECT   56   29   33                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
[6-Hydroxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₈O₂₂

Average Mass

788.5729 Da

Monoisotopic Mass

788.10722 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2

InChI Key

RJINLRBSXMOGAQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arctostaphylos uva-ursi	LOTUS Database	35616633
Eucalyptus viminalis	LOTUS Database	35616633
Euphorbia jolkini	LOTUS Database	35616633
Sanguisorba officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Carboxylic acid ester
Hemiacetal
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.85	ALOGPS
logP	3.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	377.42 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	178.98 m³·mol⁻¹	ChemAxon
Polarizability	72.96 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

External Links

HMDB ID

HMDB0039186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018714

KNApSAcK ID

Not Available

Chemspider ID

23170775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13888121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate (NP0280052)

MOL for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0280052 (2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)