NP-MRD: Showing NP-Card for glycopentoside C (NP0031826)

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Record Information

Version

2.0

Created at

2021-06-19 22:47:50 UTC

Updated at

2021-06-30 00:00:39 UTC

NP-MRD ID

NP0031826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glycopentoside C

Provided By

JEOL Database JEOL Logo

Description

glycopentoside C is found in Glycosmis pentaphylla. glycopentoside C was first documented in 2006 (Wang, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100473D          

100105  0  0  0  0            999 V2000
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   -1.6133    3.4868    2.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    2.2432    3.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    1.4656    2.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992    0.1989    3.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100473D          

100105  0  0  0  0            999 V2000
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 41 49  2  0  0  0  0
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 20 21  1  0  0  0  0
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 21 22  1  6  0  0  0
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 42 41  1  0  0  0  0
 51 52  1  0  0  0  0
 37 38  1  0  0  0  0
 12 14  1  0  0  0  0
 38 39  1  0  0  0  0
 21 23  1  0  0  0  0
 44 45  1  0  0  0  0
 18 17  1  0  0  0  0
 46 47  1  0  0  0  0
 53  5  2  0  0  0  0
 47 48  1  0  0  0  0
 34 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 16  1  0  0  0  0
 32 33  1  0  0  0  0
  7 61  1  1  0  0  0
  9 62  1  6  0  0  0
 12 66  1  6  0  0  0
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 53 98  1  0  0  0  0
  4 60  1  0  0  0  0
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 51 96  1  1  0  0  0
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 33 80  1  0  0  0  0
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 33 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C4=C(O[C@@]([H])(C5=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C5[H])[C@]4([H])C([H])([H])O[H])C(OC([H])([H])[H])=C3[H])[C@@]2([H])O[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O18/c1-48-25-12-19(5-7-23(25)41)32-22(14-39)21-10-18(11-27(50-3)33(21)55-32)4-9-29(43)51-16-38(47)17-52-37(35(38)46)56-34-31(45)30(44)28(15-40)54-36(34)53-20-6-8-24(42)26(13-20)49-2/h4-13,22,28,30-32,34-37,39-42,44-47H,14-17H2,1-3H3/b9-4+/t22-,28-,30-,31-,32+,34-,35+,36-,37+,38+/m1/s1

> <INCHI_KEY>
BMORSSLCKVQJAO-OLLDNBMJSA-N

> <FORMULA>
C38H44O18

> <MOLECULAR_WEIGHT>
788.752

> <EXACT_MASS>
788.252764577

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.16640566377595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5S)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.7151679833333322

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.412265370171237

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.748446855195578

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7154911170037153

> <JCHEM_POLAR_SURFACE_AREA>
261.97999999999996

> <JCHEM_REFRACTIVITY>
190.12969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5S)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
   -2.2757    3.9903    1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 61  1  1
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 12 66  1  6
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 33 80  1  0
 33 81  1  0
 33 82  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.276   3.990   1.775  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.613   3.487   2.930  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.995   2.243   3.367  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.031   1.466   2.841  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.299   0.199   3.374  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.268  -0.672   2.958  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.180  -0.275   1.937  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.434  -0.974   2.068  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.433  -2.377   1.753  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.859  -3.230   2.898  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.463  -3.463   2.763  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.821  -2.662   0.375  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.738  -2.223  -0.654  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.488  -1.932   0.159  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.093  -2.057  -1.222  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.598  -0.447   0.520  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.489   0.206  -0.419  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.790   1.123  -1.258  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.357   2.260  -0.487  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.983   3.431  -1.039  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.321   3.117  -2.492  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.439   3.894  -2.942  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.139   3.414  -3.438  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.868   2.920  -2.988  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.446   1.757  -3.533  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.109   1.050  -4.278  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.096   1.379  -3.076  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.435   2.002  -2.089  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.897   1.579  -1.637  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.147   1.481  -0.249  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.403   1.096   0.234  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.754   0.954   1.545  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.734   1.152   2.514  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.394   0.841  -0.703  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.168   0.938  -2.070  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.924   1.307  -2.553  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.400   0.530  -2.805  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.787   1.416  -3.985  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.952   1.157  -5.114  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.407   0.630  -1.639  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.511  -0.406  -1.742  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.753  -0.056  -2.296  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.762  -1.009  -2.429  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.529  -2.310  -2.004  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.536  -3.226  -2.147  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.307  -2.690  -1.441  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.225  -4.006  -1.065  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.036  -4.399  -0.388  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.298  -1.734  -1.317  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.678   0.455  -0.396  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.732   1.655  -2.347  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.749   0.944  -3.580  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.524  -0.282   4.436  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.497   0.491   4.975  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.248   1.744   4.439  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.235   2.489   4.979  0.00  0.00           O+0
HETATM   57  H   UNK     0      -3.343   4.142   1.967  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.113   3.336   0.913  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.839   4.965   1.539  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.620   1.851   2.021  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.472   0.771   2.088  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.502  -2.621   1.706  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.042  -2.750   3.865  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.342  -4.212   2.896  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.158  -3.850   3.603  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.698  -3.738   0.212  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.851  -1.256  -0.532  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.693  -2.389   0.753  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.934  -2.104  -1.725  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.594  -0.010   0.459  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.920   0.620  -1.690  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.311   4.288  -0.927  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.885   3.645  -0.452  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.833   3.411  -3.696  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.364   3.089  -4.463  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.024   4.502  -3.519  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.685   0.512  -3.584  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.871   2.841  -1.553  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.335   1.700   0.439  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.371   2.184   2.493  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.914   0.439   2.375  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.169   0.971   3.502  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.757   1.384  -3.625  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.258  -0.508  -3.137  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.693   2.479  -3.739  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.819   1.233  -4.298  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.136   0.249  -5.413  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.856   1.632  -1.585  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.947   0.962  -2.626  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.724  -0.741  -2.856  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.173  -4.055  -1.778  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.896  -3.825   0.534  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.164  -4.316  -1.045  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.144  -5.453  -0.111  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.333  -1.989  -0.890  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.766   1.606  -1.980  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.830   0.742  -3.862  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.727  -1.267   4.849  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.902   0.119   5.803  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.269   3.345   4.510  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    3    1                                                       
CONECT    3    4   55    2                                                  
CONECT    4    5    3   60                                                  
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7   16    8    6   61                                             
CONECT    8    7    9                                                       
CONECT    9   10    8   12   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   65                                                       
CONECT   12   13    9   14   66                                             
CONECT   13   12   67                                                       
CONECT   14   15   12   16   68                                             
CONECT   15   14   69                                                       
CONECT   16    7   17   14   70                                             
CONECT   17   16   18                                                       
CONECT   18   51   19   17   71                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   72   73                                             
CONECT   21   51   20   22   23                                             
CONECT   22   21   74                                                       
CONECT   23   24   21   75   76                                             
CONECT   24   25   23                                                       
CONECT   25   27   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28   25   77                                                  
CONECT   28   29   27   78                                                  
CONECT   29   30   36   28                                                  
CONECT   30   31   29   79                                                  
CONECT   31   30   34   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   80   81   82                                             
CONECT   34   35   50   31                                                  
CONECT   35   36   34   37                                                  
CONECT   36   29   35   83                                                  
CONECT   37   35   40   38   84                                             
CONECT   38   37   39   85   86                                             
CONECT   39   38   87                                                       
CONECT   40   37   50   41   88                                             
CONECT   41   40   49   42                                                  
CONECT   42   43   41   89                                                  
CONECT   43   44   42   90                                                  
CONECT   44   46   43   45                                                  
CONECT   45   44   91                                                       
CONECT   46   49   44   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   92   93   94                                             
CONECT   49   41   46   95                                                  
CONECT   50   40   34                                                       
CONECT   51   21   18   52   96                                             
CONECT   52   51   97                                                       
CONECT   53   54    5   98                                                  
CONECT   54   55   53   99                                                  
CONECT   55    3   54   56                                                  
CONECT   56   55  100                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    4                                                            
CONECT   61    7                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   18                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   45                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   51                                                            
CONECT   97   52                                                            
CONECT   98   53                                                            
CONECT   99   54                                                            
CONECT  100   56                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  210    0
END

RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
   -2.2757    3.9903    1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    3.4868    2.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    2.2432    3.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    1.4656    2.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992    0.1989    3.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -0.6716    2.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -0.2748    1.9367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4335   -0.9736    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -2.3772    1.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8590   -3.2297    2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632   -3.4630    2.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207   -2.6618    0.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7380   -2.2230   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -1.9321    0.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0932   -2.0570   -1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -0.4467    0.5195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4895    0.2057   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    1.1228   -1.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3568    2.2596   -0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    3.4311   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    3.1170   -2.4924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4390    3.8944   -2.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    3.4135   -3.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.9203   -2.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    1.7566   -3.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    1.0500   -4.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    1.3791   -3.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.0021   -2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    1.5786   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    1.4808   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    1.0959    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.9541    1.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    1.1519    2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.8410   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    0.9384   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    1.3067   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    0.5296   -2.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7867    1.4164   -3.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    1.1569   -5.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.6296   -1.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5107   -0.4062   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528   -0.0559   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7616   -1.0087   -2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288   -2.3097   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357   -3.2256   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066   -2.6900   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252   -4.0063   -1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -4.3995   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982   -1.7337   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    0.4551   -0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317    1.6547   -2.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7489    0.9435   -3.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -0.2818    4.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.4906    4.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    1.7444    4.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    2.4887    4.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    4.1421    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    3.3357    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    4.9650    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    1.8511    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    0.7708    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018   -2.6207    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418   -2.7501    3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -4.2123    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -3.8499    3.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976   -3.7378    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8512   -1.2562   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -2.3895    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -2.1043   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -0.0100    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.6204   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄O₁₈

Average Mass

788.7520 Da

Monoisotopic Mass

788.25276 Da

IUPAC Name

[(3R,4R,5S)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C4=C(O[C@@]([H])(C5=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C5[H])[C@]4([H])C([H])([H])O[H])C(OC([H])([H])[H])=C3[H])[C@@]2([H])O[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C38H44O18/c1-48-25-12-19(5-7-23(25)41)32-22(14-39)21-10-18(11-27(50-3)33(21)55-32)4-9-29(43)51-16-38(47)17-52-37(35(38)46)56-34-31(45)30(44)28(15-40)54-36(34)53-20-6-8-24(42)26(13-20)49-2/h4-13,22,28,30-32,34-37,39-42,44-47H,14-17H2,1-3H3/b9-4+/t22-,28-,30-,31-,32+,34-,35+,36-,37+,38+/m1/s1

InChI Key

BMORSSLCKVQJAO-OLLDNBMJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Glycosmis pentaphylla	JEOL database	Wang, J., et al, Phytochemistry 67, 486 (2006)

Chemical Taxonomy

Classification

Not classified

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	1.68	ALOGPS
logP	0.72	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.98 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	190.13 m³·mol⁻¹	ChemAxon
Polarizability	78.17 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Wang, J., et al. (2006). Wang, J., et al, Phytochemistry 67, 486 (2006) . Phytochem..

Showing NP-Card for glycopentoside C (NP0031826)

MOL for NP0031826 (glycopentoside C)

3D MOL for NP0031826 (glycopentoside C)

3D SDF for NP0031826 (glycopentoside C)

3D-SDF for NP0031826 (glycopentoside C)

PDB for NP0031826 (glycopentoside C)

3D PDB for NP0031826 (glycopentoside C)

SMILES for NP0031826 (glycopentoside C)

INCHI for NP0031826 (glycopentoside C)

Structure for NP0031826 (glycopentoside C)

3D Structure for NP0031826 (glycopentoside C)