NP-MRD: Showing NP-Card for gracilioether E (NP0041808)

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Record Information

Version

2.0

Created at

2021-06-20 23:37:49 UTC

Updated at

2021-06-30 00:16:32 UTC

NP-MRD ID

NP0041808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gracilioether E

Provided By

JEOL Database JEOL Logo

Description

Gracilioether E belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. gracilioether E is found in Plakinastrella mamillaris. gracilioether E was first documented in 2012 (Festa, C., et al.). Based on a literature review a small amount of articles have been published on Gracilioether E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101373D          

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M  END

     RDKit          3D

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  7 35  1  0  0  0  0
 10 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(=O)OC([H])([H])[H])=C1\O[C@]2(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]3([H])C(=O)O[C@@]1(C([H])([H])C([H])([H])[H])[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O5/c1-5-10-9-16(6-2)14-13(10)15(19)22-17(14,7-3)11(21-16)8-12(18)20-4/h8,10,13-14H,5-7,9H2,1-4H3/b11-8-/t10-,13+,14+,16-,17-/m1/s1

> <INCHI_KEY>
KDYHKOBFPGRFTR-FQXDQGRQSA-N

> <FORMULA>
C17H24O5

> <MOLECULAR_WEIGHT>
308.374

> <EXACT_MASS>
308.162373873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.151965260644694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,3Z,4S,7S,8R,10S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.0^{4,10}]decan-3-ylidene]acetate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.587917478333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892977714741678

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
80.4975

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,3Z,4S,7S,8R,10S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.0^{4,10}]decan-3-ylidene]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -2.9344    4.8571   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    3.6692    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.4678    0.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8254    1.8628   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    0.4568   -1.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0624   -0.5191   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.0896   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.5508   -1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.0031   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.0089   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.5486   -2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.0099   -3.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.4279   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.9184   -3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -0.5125    0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5600   -2.0406    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -2.5985    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    0.1187    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    1.2135    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.0091    2.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    1.2885    1.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0594    0.0223    0.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4199    5.7086    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    4.6222   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    5.1652   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    3.9816    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    3.3864    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    2.7893   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    2.4641   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.8124   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -0.6440   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -1.5054   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.0179   -4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -0.8415   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    0.8612   -3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.3905   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    0.3504   -4.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    0.7835   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.9860   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.3418    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.5257   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -3.6841    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -2.1728    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -2.4006    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    1.2594    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -0.6598    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  5  6  1  6
  9 15  1  0
 16 17  1  0
 15 22  1  0
  2  1  1  0
 22 21  1  0
  6  7  1  0
 21  3  1  0
 22 46  1  1
  3  4  1  0
 21 19  1  0
  4  5  1  0
 15 18  1  0
 19 18  1  0
  5 22  1  0
 19 20  2  0
 15 16  1  1
  9 10  2  0
 10 11  1  0
 21 45  1  1
 11 13  1  0
  5  8  1  0
 13 14  1  0
  3  2  1  0
 11 12  2  0
  3 28  1  6
  4 29  1  0
  4 30  1  0
 16 40  1  0
 16 41  1  0
  2 26  1  0
  2 27  1  0
  6 31  1  0
  6 32  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  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  C   UNK     0      -2.934   4.857  -0.319  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.886   3.669   0.631  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.142   2.468   0.040  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.825   1.863  -1.193  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.221   0.457  -1.289  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.062  -0.519  -2.123  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.234  -0.090  -3.575  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.908   0.551  -1.862  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.004   0.003  -0.974  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.319   0.009  -1.198  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.952   0.549  -2.420  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.387   1.010  -3.395  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.297   0.428  -2.261  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.053   0.918  -3.369  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.655  -0.513   0.284  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.560  -2.041   0.408  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.158  -2.599   1.696  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.070   0.119   1.423  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.793   1.214   1.786  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.439   2.009   2.640  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.078   1.289   1.014  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.059   0.022   0.167  0.00  0.00           C+0
HETATM   23  H   UNK     0      -3.420   5.709   0.169  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.503   4.622  -1.224  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.926   5.165  -0.614  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.389   3.982   1.557  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.910   3.386   0.901  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.126   2.789  -0.230  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.618   2.464  -2.084  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.911   1.812  -1.043  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.053  -0.644  -1.670  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.583  -1.505  -2.124  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.268   0.018  -4.076  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.813  -0.842  -4.121  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.770   0.861  -3.649  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.000  -0.391  -0.453  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.818   0.350  -4.275  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.114   0.784  -3.142  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.864   1.986  -3.520  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.496  -2.342   0.392  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.040  -2.526  -0.450  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.019  -3.684   1.730  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.671  -2.173   2.578  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.231  -2.401   1.764  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.922   1.259   1.712  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.850  -0.660   0.496  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   26   27                                             
CONECT    3   21    4    2   28                                             
CONECT    4    3    5   29   30                                             
CONECT    5    6    4   22    8                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6   33   34   35                                             
CONECT    8    9    5                                                       
CONECT    9    8   15   10                                                  
CONECT   10    9   11   36                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   37   38   39                                             
CONECT   15    9   22   18   16                                             
CONECT   16   17   15   40   41                                             
CONECT   17   16   42   43   44                                             
CONECT   18   15   19                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22    3   19   45                                             
CONECT   22   15   21   46    5                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -2.9344    4.8571   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    3.6692    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.4678    0.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8254    1.8628   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    0.4568   -1.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0624   -0.5191   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.0896   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.5508   -1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.0031   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.0089   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.5486   -2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.0099   -3.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.4279   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.9184   -3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -0.5125    0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5600   -2.0406    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -2.5985    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    0.1187    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    1.2135    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.0091    2.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    1.2885    1.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0594    0.0223    0.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4199    5.7086    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    4.6222   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    5.1652   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    3.9816    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    3.3864    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    2.7893   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    2.4641   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.8124   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -0.6440   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -1.5054   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.0179   -4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -0.8415   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    0.8612   -3.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.3905   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    0.3504   -4.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    0.7835   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.9860   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.3418    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.5257   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -3.6841    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -2.1728    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -2.4006    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    1.2594    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -0.6598    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  5  6  1  6
  9 15  1  0
 16 17  1  0
 15 22  1  0
  2  1  1  0
 22 21  1  0
  6  7  1  0
 21  3  1  0
 22 46  1  1
  3  4  1  0
 21 19  1  0
  4  5  1  0
 15 18  1  0
 19 18  1  0
  5 22  1  0
 19 20  2  0
 15 16  1  1
  9 10  2  0
 10 11  1  0
 21 45  1  1
 11 13  1  0
  5  8  1  0
 13 14  1  0
  3  2  1  0
 11 12  2  0
  3 28  1  6
  4 29  1  0
  4 30  1  0
 16 40  1  0
 16 41  1  0
  2 26  1  0
  2 27  1  0
  6 31  1  0
  6 32  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₅

Average Mass

308.3740 Da

Monoisotopic Mass

308.16237 Da

IUPAC Name

methyl 2-[(1R,3Z,4S,7S,8R,10S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.0^{4,10}]decan-3-ylidene]acetate

Traditional Name

methyl [(1R,3Z,4S,7S,8R,10S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.0^{4,10}]decan-3-ylidene]acetate

CAS Registry Number

Not Available

SMILES

[H]\C(C(=O)OC([H])([H])[H])=C1\O[C@]2(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]3([H])C(=O)O[C@@]1(C([H])([H])C([H])([H])[H])[C@]23[H]

InChI Identifier

InChI=1S/C17H24O5/c1-5-10-9-16(6-2)14-13(10)15(19)22-17(14,7-3)11(21-16)8-12(18)20-4/h8,10,13-14H,5-7,9H2,1-4H3/b11-8-/t10-,13+,14+,16-,17-/m1/s1

InChI Key

KDYHKOBFPGRFTR-FQXDQGRQSA-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
Plakinastrella mamillaris	JEOL database	Festa, C., et al, Tetrahedron 68, 10157 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxolane
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	3.51	ALOGPS
logP	2.59	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.5 m³·mol⁻¹	ChemAxon
Polarizability	33.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

28419940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71496863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Festa, C., et al. (2012). Festa, C., et al, Tetrahedron 68, 10157 (2012). Tetrahedron.

Showing NP-Card for gracilioether E (NP0041808)

MOL for NP0041808 (gracilioether E)

3D MOL for NP0041808 (gracilioether E)

3D SDF for NP0041808 (gracilioether E)

3D-SDF for NP0041808 (gracilioether E)

PDB for NP0041808 (gracilioether E)

3D PDB for NP0041808 (gracilioether E)

SMILES for NP0041808 (gracilioether E)

INCHI for NP0041808 (gracilioether E)

Structure for NP0041808 (gracilioether E)

3D Structure for NP0041808 (gracilioether E)