NP-MRD: Showing NP-Card for kankanoside E (NP0029541)

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Record Information

Version

2.0

Created at

2021-06-19 21:08:18 UTC

Updated at

2021-06-29 23:56:57 UTC

NP-MRD ID

NP0029541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kankanoside E

Provided By

JEOL Database JEOL Logo

Description

kankanoside E is found in Cistanche tubulosa. kankanoside E was first documented in 2006 (Xie, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123083D          

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    3.3362   -0.2179    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.0771    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    1.5267   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.6648    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    7.2269    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 11 20  1  0  0  0  0
 20 18  1  0  0  0  0
 24 22  1  0  0  0  0
 18 16  1  0  0  0  0
 22  2  1  0  0  0  0
 16 13  1  0  0  0  0
  2  3  2  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6  8  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 14  1  0  0  0  0
 11 41  1  1  0  0  0
 16 46  1  6  0  0  0
 17 47  1  0  0  0  0
 18 48  1  1  0  0  0
 19 49  1  0  0  0  0
 20 50  1  6  0  0  0
 21 51  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 13 42  1  1  0  0  0
 15 45  1  0  0  0  0
 24 52  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  1  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)/b10-5+/t9-,11+,12+,13-,14+,16+/m1/s1

> <INCHI_KEY>
FOXBWGQSBSJEOT-GRBBRQMNSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.392

> <EXACT_MASS>
348.178417862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30756517599279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6R)-2,6-dimethyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-enoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.17291227066666592

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210987309806535

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7933558912319265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410555862

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
84.6166

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-2,6-dimethyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -5.2203    4.9926    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    4.5281    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    3.3031    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    2.1632    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    1.1491    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.4941    0.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2528   -0.3020    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -0.3992   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.9965   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.0582   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.4333    0.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2628   -1.1294   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.6264   -0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9562   -2.4523   -2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -3.1465   -2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.4603   -0.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9279   -0.9333   -0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.3593    0.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0379    1.5029    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.7958    0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3435    1.4741    1.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    5.4805    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    5.2354    2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    6.7158    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    5.7686    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723    4.1877    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    5.4037   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    3.0823    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    2.5341    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    1.6677    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    1.6535   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.3633    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.2871    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -1.1179    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.7339    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.3344    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    0.2122   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -1.2112   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.5493   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -1.6948    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.1022    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -2.2970   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -1.8153   -3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -3.1926   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -2.5141   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    0.1874   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.1524   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.2179    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.0771    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    1.5267   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.6648    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    7.2269    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 11 20  1  0
 20 18  1  0
 24 22  1  0
 18 16  1  0
 22  2  1  0
 16 13  1  0
  2  3  2  0
 13 12  1  0
  3  4  1  0
 12 11  1  0
  4  5  1  0
  5  6  1  0
 16 17  1  0
  6  8  1  0
 18 19  1  0
  8  9  1  0
  9 10  1  0
 20 21  1  0
 22 23  2  0
  2  1  1  0
  6  7  1  0
 11 10  1  0
 13 14  1  0
 11 41  1  1
 16 46  1  6
 17 47  1  0
 18 48  1  1
 19 49  1  0
 20 50  1  6
 21 51  1  0
 14 43  1  0
 14 44  1  0
 13 42  1  1
 15 45  1  0
 24 52  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.220   4.993   0.356  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.200   4.528   1.350  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.145   3.303   1.911  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.102   2.163   1.701  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.618   1.149   0.657  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.244   0.494   0.934  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.253  -0.302   2.242  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.862  -0.399  -0.270  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.456  -0.997  -0.202  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.507   0.058  -0.067  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.827  -0.433   0.102  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.263  -1.129  -1.065  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.601  -1.626  -0.933  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.956  -2.452  -2.177  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.189  -3.147  -2.022  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.586  -0.460  -0.744  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.928  -0.933  -0.577  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.176   0.359   0.480  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.038   1.503   0.586  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.718   0.796   0.364  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.343   1.474   1.572  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.128   5.481   1.738  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.144   5.235   2.413  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.344   6.716   1.258  0.00  0.00           O+0
HETATM   25  H   UNK     0      -5.856   5.769   0.795  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.872   4.188   0.007  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.731   5.404  -0.534  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.337   3.082   2.611  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.088   2.534   1.402  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.270   1.668   2.664  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.579   1.654  -0.318  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.379   0.363   0.564  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.492   1.287   1.022  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.982  -1.118   2.203  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.270  -0.734   2.453  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.500   0.334   3.097  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.922   0.212  -1.180  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.591  -1.211  -0.381  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.261  -1.549  -1.128  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.371  -1.695   0.637  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.840  -1.102   0.973  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.657  -2.297  -0.064  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.019  -1.815  -3.066  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.174  -3.193  -2.374  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.824  -2.514  -1.620  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.583   0.187  -1.630  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.431  -0.152  -0.262  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.336  -0.218   1.399  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.616   2.077   1.259  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.612   1.527  -0.448  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.388   1.665   1.476  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.577   7.227   1.589  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2   22    3    1                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    8    7   33                                             
CONECT    7    6   34   35   36                                             
CONECT    8    6    9   37   38                                             
CONECT    9    8   10   39   40                                             
CONECT   10    9   11                                                       
CONECT   11   20   12   10   41                                             
CONECT   12   13   11                                                       
CONECT   13   16   12   14   42                                             
CONECT   14   15   13   43   44                                             
CONECT   15   14   45                                                       
CONECT   16   18   13   17   46                                             
CONECT   17   16   47                                                       
CONECT   18   20   16   19   48                                             
CONECT   19   18   49                                                       
CONECT   20   11   18   21   50                                             
CONECT   21   20   51                                                       
CONECT   22   24    2   23                                                  
CONECT   23   22                                                            
CONECT   24   22   52                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

RDKit          3D

52 52  0  0  0  0  0  0  0  0999 V2000
   -5.2203    4.9926    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    4.5281    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    3.3031    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019    2.1632    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    1.1491    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.4941    0.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2528   -0.3020    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -0.3992   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.9965   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.0582   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.4333    0.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2628   -1.1294   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.6264   -0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9562   -2.4523   -2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -3.1465   -2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.4603   -0.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9279   -0.9333   -0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.3593    0.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0379    1.5029    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.7958    0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3435    1.4741    1.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    5.4805    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    5.2354    2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    6.7158    1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    5.7686    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723    4.1877    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    5.4037   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    3.0823    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885    2.5341    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    1.6677    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    1.6535   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.3633    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.2871    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -1.1179    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.7339    2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.3344    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    0.2122   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -1.2112   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.5493   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -1.6948    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.1022    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -2.2970   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -1.8153   -3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -3.1926   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -2.5141   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    0.1874   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.1524   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.2179    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    2.0771    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    1.5267   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.6648    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    7.2269    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 20  1  0
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  3  4  1  0
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  5  6  1  0
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  6  8  1  0
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  8  9  1  0
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  2  1  1  0
  6  7  1  0
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  3 28  1  0
  4 29  1  0
  4 30  1  0
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  6 33  1  1
  8 37  1  0
  8 38  1  0
  9 39  1  0
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  1 26  1  0
  1 27  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₈

Average Mass

348.3920 Da

Monoisotopic Mass

348.17842 Da

IUPAC Name

(2E,6R)-2,6-dimethyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-enoic acid

Traditional Name

(2E,6R)-2,6-dimethyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)/b10-5+/t9-,11+,12+,13-,14+,16+/m1/s1

InChI Key

FOXBWGQSBSJEOT-GRBBRQMNSA-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
Cistanche tubulosa	JEOL database	Xie, H., et al, Chem. Pharm. Bull. 54, 669 (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	0.17	ALOGPS
logP	0.17	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.62 m³·mol⁻¹	ChemAxon
Polarizability	36.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Xie, H., et al. (2006). Xie, H., et al, Chem. Pharm. Bull. 54, 669 (2006). Chem. Pharm. Bull..

Showing NP-Card for kankanoside E (NP0029541)

MOL for NP0029541 (kankanoside E)

3D MOL for NP0029541 (kankanoside E)

3D SDF for NP0029541 (kankanoside E)

3D-SDF for NP0029541 (kankanoside E)

PDB for NP0029541 (kankanoside E)

3D PDB for NP0029541 (kankanoside E)

SMILES for NP0029541 (kankanoside E)

INCHI for NP0029541 (kankanoside E)

Structure for NP0029541 (kankanoside E)

3D Structure for NP0029541 (kankanoside E)