NP-MRD: Showing NP-Card for pedunculosumoside E (NP0040384)

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Record Information

Version

2.0

Created at

2021-06-20 22:33:49 UTC

Updated at

2021-06-30 00:14:15 UTC

NP-MRD ID

NP0040384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pedunculosumoside E

Provided By

JEOL Database JEOL Logo

Description

pedunculosumoside E is found in Ophioglossum pedunculosum. pedunculosumoside E was first documented in 2011 (Wan, C.-X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100333D          

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 12 11  1  0  0  0  0
 33 34  1  0  0  0  0
 31 30  1  0  0  0  0
 44 45  1  0  0  0  0
 42 41  1  0  0  0  0
 12 62  1  1  0  0  0
 17 67  1  6  0  0  0
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 20 70  1  0  0  0  0
 21 71  1  6  0  0  0
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 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 14 63  1  1  0  0  0
 16 66  1  0  0  0  0
 31 76  1  1  0  0  0
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  9 61  1  0  0  0  0
  8 60  1  0  0  0  0
 55 98  1  0  0  0  0
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  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
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 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 44 87  1  6  0  0  0
 46 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=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[H])C([H])=C([H])C(=C1[H])C1=C(C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1)C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O22/c35-6-12-21(41)20-14(40)4-11(50-34-31(27(47)24(44)19(9-38)55-34)56-33-29(49)26(46)23(43)18(8-37)54-33)5-16(20)51-30(12)10-1-2-15(13(39)3-10)52-32-28(48)25(45)22(42)17(7-36)53-32/h1-5,17-19,22-29,31-40,42-49H,6-9H2/t17-,18+,19+,22-,23+,24+,25+,26-,27-,28-,29+,31+,32-,33-,34+/m0/s1

> <INCHI_KEY>
MGXHVYURWVASGT-CWVDZTSESA-N

> <FORMULA>
C34H42O22

> <MOLECULAR_WEIGHT>
802.688

> <EXACT_MASS>
802.216772992

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.67506697789494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(hydroxymethyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-4.789068687666667

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.382394249930279

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.25811516784333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692199447969

> <JCHEM_POLAR_SURFACE_AREA>
364.90000000000003

> <JCHEM_REFRACTIVITY>
177.72870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(hydroxymethyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
   -3.7335   -1.4291    1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -0.7649    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -1.2457    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3287   -1.2472    4.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 87  1  6
 46 90  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      -3.733  -1.429   1.585  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.712  -0.765   1.446  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.446  -1.246   2.064  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.534  -2.600   2.702  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.379  -2.537   3.846  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.359  -0.457   1.977  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.940  -0.808   2.574  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.087  -0.927   3.964  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.329  -1.247   4.531  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.441  -1.438   3.714  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.713  -1.734   4.128  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.972  -1.716   5.542  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.429  -2.878   6.173  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.690  -2.911   7.581  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.966  -4.115   8.200  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.015  -4.088   9.623  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.204  -2.986   7.833  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.500  -2.996   9.233  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.885  -1.787   7.174  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.307  -1.920   7.320  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.508  -1.694   5.696  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.086  -0.492   5.162  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.281  -1.324   2.328  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.342  -1.533   1.487  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.054  -1.004   1.754  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.321   0.761   1.326  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.449   1.206   0.689  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.319   2.415  -0.004  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.411   2.932  -0.689  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.367   4.098  -1.397  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.406   4.123  -2.471  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.141   5.512  -2.729  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.196   5.717  -3.784  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.119   7.216  -3.836  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.051   7.960  -4.170  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.798   5.203  -5.094  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.090   5.380  -6.202  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.085   3.707  -4.952  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.709   3.247  -6.163  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.972   3.405  -3.732  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.960   1.979  -3.501  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.047   1.284  -4.132  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.286   1.665  -3.542  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.415   0.948  -4.064  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.682   1.472  -3.367  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.649   1.230  -1.953  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.259  -0.568  -3.876  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.326  -1.270  -4.524  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.932  -1.031  -4.476  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.747  -2.428  -4.197  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.779  -0.216  -3.903  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.557  -0.639  -4.530  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.641   2.282  -0.631  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.759   1.059   0.031  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.958   0.408  -0.023  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.662   0.516   0.708  0.00  0.00           C+0
HETATM   57  H   UNK     0      -0.564  -2.986   3.027  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.941  -3.338   2.002  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.271  -2.334   3.493  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.230  -0.781   4.620  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.377  -1.351   5.610  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.557  -0.797   5.981  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.284  -2.004   8.050  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.913  -4.119   7.897  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.399  -5.058   7.849  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.936  -3.861   9.874  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.615  -3.913   7.411  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.468  -2.845   9.289  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.620  -0.861   7.700  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.691  -1.215   6.760  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.960  -2.527   5.144  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.743  -0.396   4.253  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.056  -1.878   2.054  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.975  -0.918   0.674  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.370   2.942   0.014  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.463   3.658  -2.155  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.738   5.191  -3.548  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.469   7.572  -2.861  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.888   7.436  -4.581  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.696   7.773  -3.460  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.738   5.715  -5.336  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.019   6.317  -6.470  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.146   3.144  -4.877  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.145   3.591  -6.886  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.997   3.752  -3.914  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.054   1.504  -5.204  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.511   1.184  -5.132  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.578   0.997  -3.778  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.761   2.556  -3.503  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.549   1.433  -1.632  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.288  -0.838  -2.813  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.075  -2.215  -4.464  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.956  -0.952  -5.570  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.810  -2.609  -4.412  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.665  -0.429  -2.833  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.887   0.017  -4.253  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.494   2.719  -1.143  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.516   0.791  -0.736  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   56    3    1                                                  
CONECT    3    2    6    4                                                  
CONECT    4    3    5   57   58                                             
CONECT    5    4   59                                                       
CONECT    6   26    3    7                                                  
CONECT    7    6   25    8                                                  
CONECT    8    9    7   60                                                  
CONECT    9   10    8   61                                                  
CONECT   10   23    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   13   21   11   62                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   63                                             
CONECT   15   16   14   64   65                                             
CONECT   16   15   66                                                       
CONECT   17   19   14   18   67                                             
CONECT   18   17   68                                                       
CONECT   19   17   20   21   69                                             
CONECT   20   19   70                                                       
CONECT   21   22   12   19   71                                             
CONECT   22   21   72                                                       
CONECT   23   25   10   24                                                  
CONECT   24   23   73                                                       
CONECT   25    7   23   74                                                  
CONECT   26   27    6                                                       
CONECT   27   26   28   56                                                  
CONECT   28   29   27   75                                                  
CONECT   29   53   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   40   32   30   76                                             
CONECT   32   33   31                                                       
CONECT   33   36   32   34   77                                             
CONECT   34   35   33   78   79                                             
CONECT   35   34   80                                                       
CONECT   36   38   33   37   81                                             
CONECT   37   36   82                                                       
CONECT   38   40   36   39   83                                             
CONECT   39   38   84                                                       
CONECT   40   31   38   41   85                                             
CONECT   41   40   42                                                       
CONECT   42   51   43   41   86                                             
CONECT   43   44   42                                                       
CONECT   44   47   43   45   87                                             
CONECT   45   46   44   88   89                                             
CONECT   46   45   90                                                       
CONECT   47   49   44   48   91                                             
CONECT   48   47   92                                                       
CONECT   49   51   47   50   93                                             
CONECT   50   49   94                                                       
CONECT   51   42   49   52   95                                             
CONECT   52   51   96                                                       
CONECT   53   29   54   97                                                  
CONECT   54   55   53   56                                                  
CONECT   55   54   98                                                       
CONECT   56    2   54   27                                                  
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   28                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   42                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   52                                                            
CONECT   97   53                                                            
CONECT   98   55                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  206    0
END

RDKit          3D

98103  0  0  0  0  0  0  0  0999 V2000
   -3.7335   -1.4291    1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -0.7649    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -1.2457    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -2.5998    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -2.5374    3.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.4571    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.8076    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -0.9274    3.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -1.2472    4.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.4377    3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -1.7338    4.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -1.7157    5.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4287   -2.8777    6.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -2.9112    7.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9657   -4.1146    8.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -4.0884    9.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -2.9865    7.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5001   -2.9960    9.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -1.7871    7.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3071   -1.9204    7.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081   -1.6941    5.6962 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0863   -0.4915    5.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -1.3239    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.5329    1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -1.0036    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    0.7611    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    1.2064    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.4147   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    2.9316   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    4.0981   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    4.1227   -2.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1406    5.5119   -2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    5.7174   -3.7837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1185    7.2160   -3.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    7.9605   -4.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    5.2031   -5.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0904    5.3802   -6.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    3.7065   -4.9515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7087    3.2474   -6.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    3.4050   -3.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9603    1.9789   -3.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    1.2837   -4.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2860    1.6653   -3.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    0.9480   -4.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6819    1.4723   -3.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    1.2303   -1.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592   -0.5684   -3.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3261   -1.2701   -4.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -1.0313   -4.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7473   -2.4283   -4.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -0.2161   -3.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5565   -0.6393   -4.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    2.2817   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    1.0589    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583    0.4080   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.5156    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.9863    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -3.3385    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -2.3340    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -0.7805    4.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -1.3514    5.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.7973    5.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -2.0041    8.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1187    7.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988   -5.0575    7.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356   -3.8608    9.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -3.9126    7.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4678   -2.8449    9.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196   -0.8614    7.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6911   -1.2150    6.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603   -2.5272    5.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -0.3961    4.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -1.8783    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -0.9177    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    2.9421    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    3.6581   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    5.1909   -3.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    7.5723   -2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    7.4361   -4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    7.7733   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    5.7149   -5.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    6.3174   -6.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    3.1440   -4.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    3.5907   -6.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    3.7520   -3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5109    1.1838   -5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782    0.9970   -3.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613    2.5559   -3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5489    1.4332   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -0.8382   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -2.2151   -4.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.9516   -5.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -2.6090   -4.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4935    2.7186   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    0.7906   -0.7364 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

C₃₄H₄₂O₂₂

Average Mass

802.6880 Da

Monoisotopic Mass

802.21677 Da

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(hydroxymethyl)-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=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[H])C([H])=C([H])C(=C1[H])C1=C(C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1)C([H])([H])O[H]

InChI Identifier

InChI=1S/C34H42O22/c35-6-12-21(41)20-14(40)4-11(50-34-31(27(47)24(44)19(9-38)55-34)56-33-29(49)26(46)23(43)18(8-37)54-33)5-16(20)51-30(12)10-1-2-15(13(39)3-10)52-32-28(48)25(45)22(42)17(7-36)53-32/h1-5,17-19,22-29,31-40,42-49H,6-9H2/t17-,18+,19+,22-,23+,24+,25+,26-,27-,28-,29+,31+,32-,33-,34+/m0/s1

InChI Key

MGXHVYURWVASGT-CWVDZTSESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Ophioglossum pedunculosum	JEOL database	Wan, C.-X., et al, J. Nat. Prod. 74, 683 (2011)

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	-1.3	ALOGPS
logP	-4.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	364.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.73 m³·mol⁻¹	ChemAxon
Polarizability	77.68 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

Wan, C.-X., et al. (2011). Wan, C.-X., et al, J. Nat. Prod. 74, 683 (2011). J. Nat. Prod..

Showing NP-Card for pedunculosumoside E (NP0040384)

MOL for NP0040384 (pedunculosumoside E)

3D MOL for NP0040384 (pedunculosumoside E)

3D SDF for NP0040384 (pedunculosumoside E)

3D-SDF for NP0040384 (pedunculosumoside E)

PDB for NP0040384 (pedunculosumoside E)

3D PDB for NP0040384 (pedunculosumoside E)

SMILES for NP0040384 (pedunculosumoside E)

INCHI for NP0040384 (pedunculosumoside E)

Structure for NP0040384 (pedunculosumoside E)

3D Structure for NP0040384 (pedunculosumoside E)