NP-MRD: Showing NP-Card for patriridoside G (NP0037006)

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Record Information

Version

2.0

Created at

2021-06-20 20:02:00 UTC

Updated at

2021-06-30 00:08:58 UTC

NP-MRD ID

NP0037006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

patriridoside G

Provided By

JEOL Database JEOL Logo

Description

Patriridoside G 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. patriridoside G is found in Patrinia scabra. patriridoside G was first documented in 2012 (Li, N., et al.). Based on a literature review very few articles have been published on Patriridoside G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122023D          

 47 49  0  0  0  0            999 V2000
   -1.3400   -1.8296   -4.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.8194   -3.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3847    0.0136   -2.0308 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8154   -0.9753   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.3969   -0.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4760    0.6128    2.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5961    1.1132    3.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4263    2.0305    2.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 34  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306202122023D          

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  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  8 30  1  6  0  0  0
 13 35  1  1  0  0  0
 14 36  1  0  0  0  0
 15 37  1  6  0  0  0
 16 38  1  0  0  0  0
 17 39  1  1  0  0  0
 18 40  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 10 31  1  6  0  0  0
 12 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]23OC([H])([H])C(=C([H])[H])[C@@]2([H])C([H])([H])C([H])=C3C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O7/c1-8-6-22-16(9(2)3-4-10(8)16)7-21-15-14(20)13(19)12(18)11(5-17)23-15/h3,10-15,17-20H,1,4-7H2,2H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1

> <INCHI_KEY>
BXZYVDAASBLBQM-HQHBRHBDSA-N

> <FORMULA>
C16H24O7

> <MOLECULAR_WEIGHT>
328.361

> <EXACT_MASS>
328.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.36923254179246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(3aR,6aS)-6-methyl-3-methylidene-2H,3H,3aH,4H,6aH-cyclopenta[b]furan-6a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.0338498786666661

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200194640123549

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210827784150329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108342509268

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
80.1776

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(3aR,6aS)-6-methyl-3-methylidene-2H,3aH,4H-cyclopenta[b]furan-6a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.3400   -1.8296   -4.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.8194   -3.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    0.5437   -3.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.9856   -2.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.3431   -3.2061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3847    0.0136   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.9753   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.3969   -0.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0996    0.0373    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.6128    2.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5961    1.1132    3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    2.0305    2.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -0.4199    2.8010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0878    0.1586    3.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.9757    1.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1797   -2.0280    2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.4979    0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7747   -1.9180   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    1.2282   -4.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    2.6164   -3.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    0.6136   -5.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.7726   -5.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.9128   -3.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4142   -1.6981   -4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -2.8125   -4.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.5564   -2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    1.2318   -4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.4134   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.9150   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.4494   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    1.4829    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.2876    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.6268    3.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.5812    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -1.2455    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.5089    4.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.2063    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -2.4551    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -2.3910    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -2.0524   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    3.1160   -4.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.2141   -3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    2.6121   -3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    1.0543   -6.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.4935   -5.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.9238   -6.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -1.8499   -3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
  5  6  1  1
 23  5  1  0
 22 21  1  0
 21 19  2  0
 19  5  1  0
 23 47  1  1
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 23  1  0
  8 17  1  0
 17 15  1  0
 15 13  1  0
 13 10  1  0
 10  9  1  0
  9  8  1  0
 13 14  1  0
 15 16  1  0
 17 18  1  0
 23 22  1  0
 11 12  1  0
  2  1  2  3
  8  7  1  0
  6  7  1  0
 10 11  1  0
 22 45  1  0
 22 46  1  0
 21 44  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
  3 26  1  0
  3 27  1  0
  1 24  1  0
  1 25  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  6
 13 35  1  1
 14 36  1  0
 15 37  1  6
 16 38  1  0
 17 39  1  1
 18 40  1  0
 11 32  1  0
 11 33  1  0
 10 31  1  6
 12 34  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      -1.340  -1.830  -4.197  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.492  -0.819  -3.964  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.863   0.544  -3.496  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.250   0.986  -2.711  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.441   0.343  -3.206  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.385   0.014  -2.031  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.815  -0.975  -1.159  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.139  -0.397  -0.038  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.100   0.037   0.926  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.476   0.613   2.092  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.596   1.113   3.010  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.426   2.030   2.292  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.592  -0.420   2.801  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.088   0.159   3.916  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.440  -0.976   1.818  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.180  -2.028   2.459  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.241  -1.498   0.556  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.775  -1.918  -0.370  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.083   1.228  -4.247  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.522   2.616  -3.935  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.177   0.614  -5.433  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.622  -0.773  -5.399  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.005  -0.913  -3.997  0.00  0.00           C+0
HETATM   24  H   UNK     0      -2.414  -1.698  -4.103  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.983  -2.813  -4.490  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.761   0.556  -2.872  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.994   1.232  -4.338  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.318  -0.413  -2.416  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.647   0.915  -1.463  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.524   0.449  -0.364  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.887   1.483   1.772  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.236   0.288   3.338  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.200   1.627   3.890  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.638   1.581   1.451  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.203  -1.246   3.186  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.751  -0.509   4.188  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.181  -0.206   1.567  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.687  -2.455   1.738  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.833  -2.391   0.792  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.312  -2.052  -1.222  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.929   3.116  -4.821  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.680   3.214  -3.573  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.303   2.612  -3.168  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.602   1.054  -6.325  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.435  -1.494  -5.537  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.890  -0.924  -6.200  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.335  -1.850  -3.534  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3   23    1                                                  
CONECT    3    4    2   26   27                                             
CONECT    4    5    3                                                       
CONECT    5    6   23   19    4                                             
CONECT    6    5    7   28   29                                             
CONECT    7    8    6                                                       
CONECT    8   17    9    7   30                                             
CONECT    9   10    8                                                       
CONECT   10   13    9   11   31                                             
CONECT   11   12   10   32   33                                             
CONECT   12   11   34                                                       
CONECT   13   15   10   14   35                                             
CONECT   14   13   36                                                       
CONECT   15   17   13   16   37                                             
CONECT   16   15   38                                                       
CONECT   17    8   15   18   39                                             
CONECT   18   17   40                                                       
CONECT   19   20   21    5                                                  
CONECT   20   19   41   42   43                                             
CONECT   21   22   19   44                                                  
CONECT   22   21   23   45   46                                             
CONECT   23    5   47    2   22                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -1.3400   -1.8296   -4.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.8194   -3.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    0.5437   -3.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.9856   -2.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.3431   -3.2061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3847    0.0136   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.9753   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.3969   -0.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0996    0.0373    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.6128    2.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5961    1.1132    3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    2.0305    2.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -0.4199    2.8010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0878    0.1586    3.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.9757    1.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1797   -2.0280    2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.4979    0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7747   -1.9180   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    1.2282   -4.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    2.6164   -3.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    0.6136   -5.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.7726   -5.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.9128   -3.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4142   -1.6981   -4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -2.8125   -4.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.5564   -2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    1.2318   -4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.4134   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.9150   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.4494   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    1.4829    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.2876    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.6268    3.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.5812    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -1.2455    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.5089    4.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.2063    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -2.4551    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -2.3910    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -2.0524   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    3.1160   -4.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.2141   -3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    2.6121   -3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    1.0543   -6.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.4935   -5.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.9238   -6.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -1.8499   -3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
  5  6  1  1
 23  5  1  0
 22 21  1  0
 21 19  2  0
 19  5  1  0
 23 47  1  1
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 23  1  0
  8 17  1  0
 17 15  1  0
 15 13  1  0
 13 10  1  0
 10  9  1  0
  9  8  1  0
 13 14  1  0
 15 16  1  0
 17 18  1  0
 23 22  1  0
 11 12  1  0
  2  1  2  3
  8  7  1  0
  6  7  1  0
 10 11  1  0
 22 45  1  0
 22 46  1  0
 21 44  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
  3 26  1  0
  3 27  1  0
  1 24  1  0
  1 25  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  6
 13 35  1  1
 14 36  1  0
 15 37  1  6
 16 38  1  0
 17 39  1  1
 18 40  1  0
 11 32  1  0
 11 33  1  0
 10 31  1  6
 12 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₇

Average Mass

328.3610 Da

Monoisotopic Mass

328.15220 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(3aR,6aS)-6-methyl-3-methylidene-2H,3H,3aH,4H,6aH-cyclopenta[b]furan-6a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(3aR,6aS)-6-methyl-3-methylidene-2H,3aH,4H-cyclopenta[b]furan-6a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]23OC([H])([H])C(=C([H])[H])[C@@]2([H])C([H])([H])C([H])=C3C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C16H24O7/c1-8-6-22-16(9(2)3-4-10(8)16)7-21-15-14(20)13(19)12(18)11(5-17)23-15/h3,10-15,17-20H,1,4-7H2,2H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1

InChI Key

BXZYVDAASBLBQM-HQHBRHBDSA-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
Patrinia scabra	JEOL database	Li, N., et al, J. Nat. Prod. 75, 1723 (2012)

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

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Oxolane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.65	ALOGPS
logP	-1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.18 m³·mol⁻¹	ChemAxon
Polarizability	33.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28661677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71460286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, N., et al. (2012). Li, N., et al, J. Nat. Prod. 75, 1723 (2012). J. Nat. Prod..

Showing NP-Card for patriridoside G (NP0037006)

MOL for NP0037006 (patriridoside G)

3D MOL for NP0037006 (patriridoside G)

3D SDF for NP0037006 (patriridoside G)

3D-SDF for NP0037006 (patriridoside G)

PDB for NP0037006 (patriridoside G)

3D PDB for NP0037006 (patriridoside G)

SMILES for NP0037006 (patriridoside G)

INCHI for NP0037006 (patriridoside G)

Structure for NP0037006 (patriridoside G)

3D Structure for NP0037006 (patriridoside G)