NP-MRD: Showing NP-Card for [6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0234414)

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Record Information

Version

2.0

Created at

2022-09-06 16:26:22 UTC

Updated at

2022-09-06 16:26:22 UTC

NP-MRD ID

NP0234414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside 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). Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside has been detected, but not quantified in, herbs and spices and tea. [6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is found in Sanguisorba officinalis. This could make methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310552D          

 57 61  0  0  0  0            999 V2000
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -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
   -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
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 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
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 21  8  1  0  0  0  0
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 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
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 57 34  1  0  0  0  0
M  END

     RDKit          3D

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  5 62  1  6
  6 63  1  0
  6 64  1  0
 11 65  1  0
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 37 77  1  0
 39 78  1  0
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 43 80  1  0
 44 81  1  0
 45 82  1  1
 50 83  1  0
 52 84  1  0
 54 85  1  0
 56 86  1  0
 57 87  1  0
M  END


  Mrv0541 05061310552D          

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   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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   -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
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  -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
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  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 14  1  0  0  0  0
 35 30  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 22  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 31  2  0  0  0  0
 49 32  2  0  0  0  0
 50 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52  1  1  0  0  0  0
 52 35  1  0  0  0  0
 53 10  1  0  0  0  0
 53 31  1  0  0  0  0
 54 23  1  0  0  0  0
 54 35  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
 57 30  1  0  0  0  0
 57 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(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/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3

> <INCHI_KEY>
KNGUIYKUPNUFQT-UHFFFAOYSA-N

> <FORMULA>
C35H30O22

> <MOLECULAR_WEIGHT>
802.5995

> <EXACT_MASS>
802.122872644

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
75.13180901612614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.049002820333333

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.952717064478259

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.526295747866249

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489410231521825

> <JCHEM_POLAR_SURFACE_AREA>
366.4200000000001

> <JCHEM_REFRACTIVITY>
183.73340000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-methoxy-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     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.003  17.710   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -20.005  11.550   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      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.671   6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1   52                                                            
CONECT    2   11   15                                                       
CONECT    3   11   16                                                       
CONECT    4   12   17                                                       
CONECT    5   12   18                                                       
CONECT    6   13   19                                                       
CONECT    7   13   20                                                       
CONECT    8   14   21                                                       
CONECT    9   14   22                                                       
CONECT   10   23   53                                                       
CONECT   11    2    3   31                                                  
CONECT   12    4    5   32                                                  
CONECT   13    6    7   33                                                  
CONECT   14    8    9   34                                                  
CONECT   15    2   24   36                                                  
CONECT   16    3   24   37                                                  
CONECT   17    4   25   38                                                  
CONECT   18    5   25   39                                                  
CONECT   19    6   26   40                                                  
CONECT   20    7   26   41                                                  
CONECT   21    8   27   42                                                  
CONECT   22    9   27   43                                                  
CONECT   23   10   28   54                                                  
CONECT   24   15   16   44                                                  
CONECT   25   17   18   45                                                  
CONECT   26   19   20   46                                                  
CONECT   27   21   22   47                                                  
CONECT   28   23   29   55                                                  
CONECT   29   28   30   56                                                  
CONECT   30   29   35   57                                                  
CONECT   31   11   48   53                                                  
CONECT   32   12   49   55                                                  
CONECT   33   13   50   56                                                  
CONECT   34   14   51   57                                                  
CONECT   35   30   52   54                                                  
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52    1   35                                                       
CONECT   53   10   31                                                       
CONECT   54   23   35                                                       
CONECT   55   28   32                                                       
CONECT   56   29   33                                                       
CONECT   57   30   34                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2,3,4,6-tetra-O-galloyl-b-D-glucopyranoside	Generator
Methyl 2,3,4,6-tetra-O-galloyl-β-D-glucopyranoside	Generator
[6-Methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₅H₃₀O₂₂

Average Mass

802.5995 Da

Monoisotopic Mass

802.12287 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1OC(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/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3

InChI Key

KNGUIYKUPNUFQT-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
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
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.08	ALOGPS
logP	4.05	ChemAxon
logS	-3.1	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	12	ChemAxon
Polar Surface Area	366.42 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	183.73 m³·mol⁻¹	ChemAxon
Polarizability	75.13 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

HMDB0039187

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018715

KNApSAcK ID

Not Available

Chemspider ID

339702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

383389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0234414)

MOL for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

PDB for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

Structure for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0234414 ([6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)