NP-MRD: Showing NP-Card for 1,2,3,6-Tetragalloylglucose (NP0137474)

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Record Information

Version

2.0

Created at

2022-05-30 16:53:30 UTC

Updated at

2022-05-30 16:53:30 UTC

NP-MRD ID

NP0137474

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,3,6-Tetragalloylglucose

Description

1,2,3,6-Tetragalloyl-beta-D-glucopyranose, also known as 1236-tetrakis-O-galloyl-beta-D-glucos, 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). 1,2,3,6-Tetragalloyl-beta-D-glucopyranose is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,2,3,6-Tetragalloyl-beta-D-glucopyranose has been detected, but not quantified in, beverages and fruits. 1,2,3,6-Tetragalloylglucose is found in Acalypha indica, Agrobacterium rhizogenes, Castanea crenata, Castanopsis fissa, Cercidiphyllum japonicum, Cornulaca monacantha, Cornus officinalis, Corylus heterophylla, Cuphea hyssopifolia, Eucalyptus globulus, Eucalyptus viminalis, Euphorbia fischeriana, Euphorbia helioscopia, Euphorbia jolkinii, Geranium thunbergii, Haematoxylum campechianum, Juglans mandshurica, Loropetalum chinense, Lotus corniculatus, Melaleuca leucadendra, Paeonia lactiflora, Phyllagathis rotundifolia, Phyllanthus emblica, Quercus aliena, Quercus infectoria, Rhodiola rosea, Rhodiola sachalinensis, Rosa davurica, Sanguisorba officinalis, Schima wallichii, Syzygium aromaticum and Woodfordia fruticosa. This could make 1,2,3,6-tetragalloyl-beta-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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
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M  END

     RDKit          3D

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 53 82  1  0
 55 83  1  0
 56 84  1  0
  7 60  1  1
 12 61  1  0
 14 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  6
 25 67  1  0
 27 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  1
 38 73  1  0
 40 74  1  0
 42 75  1  0
 44 76  1  0
 45 77  1  0
M  END


  Mrv0541 05061310552D          

 56 60  0  0  0  0            999 V2000
   -2.8579    0.8250    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
   -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
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    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
   -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
   -9.2881    1.2375    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
   -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
   -7.1447    2.4750    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
   -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
   -8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    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
   -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
  -10.0026    0.8250    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
   -2.8579    2.4750    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
   -6.4302    2.0625    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
   -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
   -7.1447    3.3000    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 27  1  0  0  0  0
 48 30  2  0  0  0  0
 49 31  2  0  0  0  0
 50 32  2  0  0  0  0
 51 33  2  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 28  1  0  0  0  0
 54 31  1  0  0  0  0
 55 29  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 56 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(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(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2

> <INCHI_KEY>
RATQVALKDAUZBW-UHFFFAOYSA-N

> <FORMULA>
C34H28O22

> <MOLECULAR_WEIGHT>
788.5729

> <EXACT_MASS>
788.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.65779902027674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.4058763166666672

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.947476786811014

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.520785448176891

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548951580892507

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
178.98220000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-hydroxy-4,5,6-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     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004   4.620   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     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.671   3.850   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     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338   3.850   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     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.338   2.310   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     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337   4.620   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     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -16.004   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -18.672   4.620   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     -12.003  17.710   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -20.005  11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   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     -12.003   3.850   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     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.337   6.160   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   47                                                  
CONECT   28   27   29   54                                                  
CONECT   29   28   34   55                                                  
CONECT   30   10   48   52                                                  
CONECT   31   11   49   54                                                  
CONECT   32   12   50   55                                                  
CONECT   33   13   51   56                                                  
CONECT   34   29   53   56                                                  
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   27                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52    9   30                                                       
CONECT   53   22   34                                                       
CONECT   54   28   31                                                       
CONECT   55   29   32                                                       
CONECT   56   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
1,2,3,6-Tetragalloyl-b-D-glucopyranose	Generator
1,2,3,6-Tetragalloyl-β-D-glucopyranose	Generator
1,2,3,6-Tetra-O-gallose-beta-D-glucopyranose	HMDB
1,2,3,6-Tetra-O-galloyl-b-D-glucose	HMDB
1,2,3,6-Tetra-O-galloyl-beta-D-glucose	HMDB
1,2,3,6-Tetragalloylglucose	HMDB
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose	HMDB
1236-TETRAKIS-O-galloyl-beta-D-glucos	HMDB
[3-Hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator
1,2,3,6-TGG	MeSH

Chemical Formula

C₃₄H₂₈O₂₂

Average Mass

788.5729 Da

Monoisotopic Mass

788.10722 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(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(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2

InChI Key

RATQVALKDAUZBW-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
Acalypha indica	LOTUS Database	35616633
Agrobacterium rhizogenes	LOTUS Database	35616633
Castanea crenata	LOTUS Database	35616633
Castanopsis fissa	LOTUS Database	35616633
Cercidiphyllum japonicum	LOTUS Database	35616633
Cornulaca monacantha	LOTUS Database	35616633
Cornus officinalis	LOTUS Database	35616633
Corylus heterophylla	LOTUS Database	35616633
Cuphea hyssopifolia	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Eucalyptus viminalis	LOTUS Database	35616633
Euphorbia fischeriana	LOTUS Database	35616633
Euphorbia helioscopia	LOTUS Database	35616633
Euphorbia jolkini	LOTUS Database	35616633
Geranium thunbergii	LOTUS Database	35616633
Haematoxylum campechianum	LOTUS Database	35616633
Juglans mandshurica	LOTUS Database	35616633
Loropetalum chinense	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Melaleuca leucadendra	LOTUS Database	35616633
Paeonia lactiflora	LOTUS Database	35616633
Phyllagathis rotundifolia	LOTUS Database	35616633
Phyllanthus emblica	LOTUS Database	35616633
Quercus aliena	LOTUS Database	35616633
Quercus infectoria	LOTUS Database	35616633
Rhodiola rosea	LOTUS Database	35616633
Rhodiola sachalinensis	LOTUS Database	35616633
Rosa davurica	LOTUS Database	35616633
Sanguisorba officinalis	LOTUS Database	35616633
Schima wallichii	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Woodfordia fruticosa	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
Galloyl ester
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a hydrolyzable tannin (1236-TETRAKIS-O-GALLOYL-BETA-D-GLUCOS )

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	2.86	ALOGPS
logP	3.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.52	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	73.66 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