NP-MRD: Showing NP-Card for (2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate (NP0303896)

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Record Information

Version

2.0

Created at

2022-09-10 18:37:06 UTC

Updated at

2022-09-10 18:37:06 UTC

NP-MRD ID

NP0303896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate

Description

[(2R,3R,4R,5S)-4-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate is found in Caryocar villosum. Based on a literature review very few articles have been published on [(2R,3R,4R,5S)-4-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220372D          

 56 60  0  0  1  0            999 V2000
    4.6184   -5.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 44 77  1  0
 46 78  1  0
 47 79  1  0
M  END


  Mrv1652309102220372D          

 56 60  0  0  1  0            999 V2000
    4.6184   -5.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -5.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2991   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -4.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -2.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1991   -1.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    1.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702   -2.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -7.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -8.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -8.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -8.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -8.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -7.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -7.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -6.7346    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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 39 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@](O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O22/c35-15-1-11(2-16(36)24(15)43)29(47)52-9-23-28(55-31(49)13-5-19(39)26(45)20(40)6-13)34(51,10-53-30(48)12-3-17(37)25(44)18(38)4-12)33(54-23)56-32(50)14-7-21(41)27(46)22(42)8-14/h1-8,23,28,33,35-46,51H,9-10H2/t23-,28-,33+,34-/m1/s1

> <INCHI_KEY>
ROGCBAYDUGZLLG-LKGPFMEYSA-N

> <FORMULA>
C34H28O22

> <MOLECULAR_WEIGHT>
788.576

> <EXACT_MASS>
788.107222542

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
72.08575006856583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
3.269877960333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9489611052595635

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.522218821364167

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548942438957963

> <JCHEM_POLAR_SURFACE_AREA>
377.4200000000001

> <JCHEM_REFRACTIVITY>
179.2016

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       8.621 -10.842   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.090 -11.003   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.184  -9.758   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.811  -8.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.906  -7.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.366  -7.105   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.890  -5.640   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.425  -5.164   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.281  -6.195   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.601  -7.701   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.184  -5.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.328  -6.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.793  -6.273   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.938  -7.304   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.113  -4.767   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.578  -4.291   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.969  -3.737   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.289  -2.230   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.504  -4.213   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.105  -3.591   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.166  -3.591   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.690  -2.126   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.184  -1.806   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.153  -2.950   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.708  -0.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.202  -0.021   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.726   1.444   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.219   1.764   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.756   2.588   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.280   4.053   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.262   2.268   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.293   3.412   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.738   0.803   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.381  -5.640   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.846  -5.164   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.166  -3.658   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.022  -2.627   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.631  -3.182   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.951  -1.676   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.416  -1.200   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.736   0.307   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.560  -2.230   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.025  -1.754   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.240  -3.737   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.384  -4.767   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.775  -4.213   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.463 -12.410   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.368 -13.656   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.742 -15.063   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.647 -16.309   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.210 -15.224   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.584 -16.631   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.305 -13.978   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.774 -14.139   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.932 -12.571   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20    7   21   22   35                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26                                                       
CONECT   35   20    5   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39                                                       
CONECT   48    2   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4R,5S)-4-Hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₈O₂₂

Average Mass

788.5760 Da

Monoisotopic Mass

788.10722 Da

IUPAC Name

(2S,3R,4R,5R)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2S,3R,4R,5R)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@](O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H28O22/c35-15-1-11(2-16(36)24(15)43)29(47)52-9-23-28(55-31(49)13-5-19(39)26(45)20(40)6-13)34(51,10-53-30(48)12-3-17(37)25(44)18(38)4-12)33(54-23)56-32(50)14-7-21(41)27(46)22(42)8-14/h1-8,23,28,33,35-46,51H,9-10H2/t23-,28-,33+,34-/m1/s1

InChI Key

ROGCBAYDUGZLLG-LKGPFMEYSA-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
Caryocar villosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

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
Pentose monosaccharide
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
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	3.27	ChemAxon
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	14	ChemAxon
Refractivity	179.2 m³·mol⁻¹	ChemAxon
Polarizability	72.09 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

163019435

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate (NP0303896)

MOL for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

PDB for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

Structure for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0303896 ((2s,3r,4r,5r)-3-hydroxy-4-(3,4,5-trihydroxybenzoyloxy)-3,5-bis[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate)