NP-MRD: Showing NP-Card for (3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate (NP0181593)

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Record Information

Version

2.0

Created at

2022-09-03 20:08:20 UTC

Updated at

2022-09-03 20:08:20 UTC

NP-MRD ID

NP0181593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate

Description

1,5-Anhydro-2-O-galloyl-6-O-[5-[[5-(galloyloxy)-3,4-dihydroxybenzoyl]oxy]-3,4-dihydroxybenzoyl]-D-glucitol belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). (3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate is found in Acer tataricum. Based on a literature review very few articles have been published on 1,5-Anhydro-2-O-galloyl-6-O-[5-[[5-(galloyloxy)-3,4-dihydroxybenzoyl]oxy]-3,4-dihydroxybenzoyl]-D-glucitol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222082D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032222082D          

 55 59  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 O   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
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    1.4289   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   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
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   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
   -5.0013   -5.3625    0.0000 C   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
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  6  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 45 53  1  0  0  0  0
 41 54  2  0  0  0  0
 35 54  1  0  0  0  0
 31 55  2  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@H](CO[C@@H]1COC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O21/c35-15-1-11(2-16(36)25(15)41)32(48)53-22-8-14(6-20(40)28(22)44)34(50)54-21-7-13(5-19(39)27(21)43)31(47)52-9-23-29(45)30(46)24(10-51-23)55-33(49)12-3-17(37)26(42)18(38)4-12/h1-8,23-24,29-30,35-46H,9-10H2/t23-,24+,29-,30-/m1/s1

> <INCHI_KEY>
KGQLDJQLGLDZQG-XSHKJCDBSA-N

> <FORMULA>
C34H28O21

> <MOLECULAR_WEIGHT>
772.577

> <EXACT_MASS>
772.112307922

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64083041905587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S,6R)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
4.009502029666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.20455526980217

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.715066115438518

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7730036822792465

> <JCHEM_POLAR_SURFACE_AREA>
357.19

> <JCHEM_REFRACTIVITY>
177.95229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S,6R)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12                                                       
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    5   24                                                  
CONECT   24   23                                                            
CONECT   25    2   26   55                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   55                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   54                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   45                                                       
CONECT   54   41   35                                                       
CONECT   55   31   25                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈O₂₁

Average Mass

772.5770 Da

Monoisotopic Mass

772.11231 Da

IUPAC Name

(3S,4S,5S,6R)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(3S,4S,5S,6R)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@H](CO[C@@H]1COC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H28O21/c35-15-1-11(2-16(36)25(15)41)32(48)53-22-8-14(6-20(40)28(22)44)34(50)54-21-7-13(5-19(39)27(21)43)31(47)52-9-23-29(45)30(46)24(10-51-23)55-33(49)12-3-17(37)26(42)18(38)4-12/h1-8,23-24,29-30,35-46H,9-10H2/t23-,24+,29-,30-/m1/s1

InChI Key

KGQLDJQLGLDZQG-XSHKJCDBSA-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
Acer tataricum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Phenol ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Phenoxy compound
Catechol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
1,2-diol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Alcohol
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	4.01	ChemAxon
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	357.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.95 m³·mol⁻¹	ChemAxon
Polarizability	70.64 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

14682439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate (NP0181593)

MOL for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0181593 ((3s,4s,5s,6r)-6-({3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}methyl)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoate)