NP-MRD: Showing NP-Card for prupersin B (NP0043734)

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Record Information

Version

2.0

Created at

2021-06-21 01:03:39 UTC

Updated at

2021-06-30 00:19:36 UTC

NP-MRD ID

NP0043734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prupersin B

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2419616 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. prupersin B is found in Prunus davidiana. prupersin B was first documented in 2013 (Chen, X. -Y., et al.). Based on a literature review very few articles have been published on CHEMBL2419616.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103033D          

 52 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212103033D          

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   -4.4254   -0.6553   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -0.8298   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.8796   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    1.8481    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.6470    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -0.5148    3.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -2.4832    3.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190   -2.3072    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  6  7  1  0  0  0  0
 25  2  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 19  1  0  0  0  0
 15 16  2  0  0  0  0
 27 28  2  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 28 29  1  0  0  0  0
 13  9  1  0  0  0  0
 21 23  1  0  0  0  0
  9 10  1  0  0  0  0
 29 30  2  0  0  0  0
 10 12  1  0  0  0  0
 23  5  1  0  0  0  0
 10 11  2  0  0  0  0
 30 25  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
  7 34  1  1  0  0  0
 23 46  1  6  0  0  0
 24 47  1  0  0  0  0
 21 44  1  1  0  0  0
 22 45  1  0  0  0  0
 19 42  1  6  0  0  0
 20 43  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  1  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 26 48  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
  9 35  1  1  0  0  0
 12 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043734

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-15-14(11-28-20(27)13-9-5-2-6-10-13)29-21(17(24)16(15)23)30-18(19(25)26)12-7-3-1-4-8-12/h1-10,14-18,21-24H,11H2,(H,25,26)/t14-,15-,16+,17-,18-,21+/m1/s1

> <INCHI_KEY>
WYYUKFFHGFCNBT-MBPYKEKKSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62970688217854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
1.6202998476666666

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212220013202991

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2995571430177506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490933041638254

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
100.93910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}(phenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.7375    0.9525   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -0.0496   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -1.1586   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -1.2126   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.8789   -1.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4090    0.5312   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    0.9802   -0.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7278    2.4042   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    2.8675    0.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086    2.7203    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    2.3715    1.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    2.9623   -0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    4.3136    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    4.7469    2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    6.0788    2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    6.9933    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    6.5793    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    5.2487   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    0.6603   -1.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0619    1.0356   -1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.8322   -1.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5940   -1.1325   -3.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -1.2850   -2.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3029   -2.7018   -2.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -0.2130    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    0.8918    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    0.7824    2.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -0.4316    3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -1.5372    2.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -1.4310    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.5436   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.2381   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.4119   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.5175    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    2.2689    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    2.4689   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    4.0520    3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    6.4044    3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    8.0302    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    7.2925   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    4.9388   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    1.2286   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    1.9784   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -1.4074   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -0.6553   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -0.8298   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.8796   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    1.8481    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.6470    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -0.5148    3.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -2.4832    3.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190   -2.3072    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 25 26  2  0
 26 27  1  0
  6  7  1  0
 25  2  1  0
 23 24  1  0
  2  3  1  0
 21 22  1  0
  2  1  2  0
  3  4  1  0
 19 20  1  0
 13 14  2  0
 14 15  1  0
  7 19  1  0
 15 16  2  0
 27 28  2  0
 16 17  1  0
 19 21  1  0
 17 18  2  0
 18 13  1  0
 28 29  1  0
 13  9  1  0
 21 23  1  0
  9 10  1  0
 29 30  2  0
 10 12  1  0
 23  5  1  0
 10 11  2  0
 30 25  1  0
  9  8  1  0
  7  8  1  0
  5  4  1  0
  7 34  1  1
 23 46  1  6
 24 47  1  0
 21 44  1  1
 22 45  1  0
 19 42  1  6
 20 43  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  1
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 26 48  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
  9 35  1  1
 12 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0       2.737   0.953  -0.979  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.756  -0.050  -0.277  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.993  -1.159  -0.436  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.121  -1.213  -1.585  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.324  -0.879  -1.178  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.409   0.531  -0.925  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.701   0.980  -0.538  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.728   2.404  -0.384  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.910   2.868   0.692  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.609   2.720   0.497  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.393   2.372   1.370  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.022   2.962  -0.767  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.280   4.314   0.976  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.497   4.747   2.293  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.822   6.079   2.558  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.929   6.993   1.512  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.708   6.579   0.200  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.383   5.249  -0.067  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.736   0.660  -1.631  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.062   1.036  -1.225  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.717  -0.832  -1.935  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.594  -1.133  -3.032  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.301  -1.285  -2.292  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.303  -2.702  -2.482  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.656  -0.213   0.900  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.408   0.892   1.321  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.273   0.782   2.413  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.395  -0.432   3.087  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.652  -1.537   2.674  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.785  -1.431   1.584  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.476  -0.544  -2.377  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.191  -2.238  -1.961  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.555  -1.412  -0.246  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.998   0.518   0.412  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.170   2.269   1.576  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.876   2.469  -0.855  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.408   4.052   3.126  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.987   6.404   3.582  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.180   8.030   1.719  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.784   7.293  -0.616  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.203   4.939  -1.095  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.520   1.229  -2.545  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.994   1.978  -0.969  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.102  -1.407  -1.083  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.425  -0.655  -2.831  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.004  -0.830  -3.245  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.067  -2.880  -3.069  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.313   1.848   0.811  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.846   1.647   2.738  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.067  -0.515   3.937  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.749  -2.483   3.201  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.219  -2.307   1.278  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   25    3    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31   32                                             
CONECT    5    6   23    4   33                                             
CONECT    6    5    7                                                       
CONECT    7    6   19    8   34                                             
CONECT    8    9    7                                                       
CONECT    9   13   10    8   35                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   36                                                       
CONECT   13   14   18    9                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   40                                                  
CONECT   18   17   13   41                                                  
CONECT   19   20    7   21   42                                             
CONECT   20   19   43                                                       
CONECT   21   22   19   23   44                                             
CONECT   22   21   45                                                       
CONECT   23   24   21    5   46                                             
CONECT   24   23   47                                                       
CONECT   25   26    2   30                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   29   50                                                  
CONECT   29   28   30   51                                                  
CONECT   30   29   25   52                                                  
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    2.7375    0.9525   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -0.0496   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -1.1586   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -1.2126   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.8789   -1.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4090    0.5312   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    0.9802   -0.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7278    2.4042   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    2.8675    0.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086    2.7203    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    2.3715    1.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    2.9623   -0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    4.3136    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    4.7469    2.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    6.0788    2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    6.9933    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    6.5793    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    5.2487   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    0.6603   -1.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0619    1.0356   -1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.8322   -1.9345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5940   -1.1325   -3.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -1.2850   -2.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3029   -2.7018   -2.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -0.2130    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    0.8918    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    0.7824    2.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -0.4316    3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -1.5372    2.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -1.4310    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.5436   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.2381   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.4119   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.5175    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    2.2689    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    2.4689   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    4.0520    3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    6.4044    3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    8.0302    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    7.2925   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    4.9388   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    1.2286   -2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    1.9784   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -1.4074   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -0.6553   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -0.8298   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.8796   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    1.8481    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.6470    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -0.5148    3.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -2.4832    3.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190   -2.3072    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 25 26  2  0
 26 27  1  0
  6  7  1  0
 25  2  1  0
 23 24  1  0
  2  3  1  0
 21 22  1  0
  2  1  2  0
  3  4  1  0
 19 20  1  0
 13 14  2  0
 14 15  1  0
  7 19  1  0
 15 16  2  0
 27 28  2  0
 16 17  1  0
 19 21  1  0
 17 18  2  0
 18 13  1  0
 28 29  1  0
 13  9  1  0
 21 23  1  0
  9 10  1  0
 29 30  2  0
 10 12  1  0
 23  5  1  0
 10 11  2  0
 30 25  1  0
  9  8  1  0
  7  8  1  0
  5  4  1  0
  7 34  1  1
 23 46  1  6
 24 47  1  0
 21 44  1  1
 22 45  1  0
 19 42  1  6
 20 43  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  1
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 26 48  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
  9 35  1  1
 12 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₉

Average Mass

418.3980 Da

Monoisotopic Mass

418.12638 Da

IUPAC Name

(2R)-2-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid

Traditional Name

(R)-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}(phenyl)acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C21H22O9/c22-15-14(11-28-20(27)13-9-5-2-6-10-13)29-21(17(24)16(15)23)30-18(19(25)26)12-7-3-1-4-8-12/h1-10,14-18,21-24H,11H2,(H,25,26)/t14-,15-,16+,17-,18-,21+/m1/s1

InChI Key

WYYUKFFHGFCNBT-MBPYKEKKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Prunus davidiana	JEOL database	Chen, X. -Y., et al, J. Nat. Prod. 76, 1528 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Benzenoid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	0.41	ALOGPS
logP	1.62	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.94 m³·mol⁻¹	ChemAxon
Polarizability	41.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

30818491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73350750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, X. -Y., et al. (2013). Chen, X. -Y., et al, J. Nat. Prod. 76, 1528 (2013). J. Nat. Prod..

Showing NP-Card for prupersin B (NP0043734)

MOL for NP0043734 (prupersin B)

3D MOL for NP0043734 (prupersin B)

3D SDF for NP0043734 (prupersin B)

3D-SDF for NP0043734 (prupersin B)

PDB for NP0043734 (prupersin B)

3D PDB for NP0043734 (prupersin B)

SMILES for NP0043734 (prupersin B)

INCHI for NP0043734 (prupersin B)

Structure for NP0043734 (prupersin B)

3D Structure for NP0043734 (prupersin B)