NP-MRD: Showing NP-Card for gelomulide N (NP0025254)

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Record Information

Version

2.0

Created at

2021-06-19 17:25:35 UTC

Updated at

2021-06-29 23:50:05 UTC

NP-MRD ID

NP0025254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gelomulide N

Provided By

JEOL Database JEOL Logo

Description

gelomulide N is found in Gelonium aequoreum. gelomulide N was first documented in 2008 (Lee, C.-L., et al.). Based on a literature review very few articles have been published on Gelomulide N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119253D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119253D          

 63 67  0  0  0  0            999 V2000
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    1.3099    0.1989    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.4024    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5138    2.5776   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3903    0.6755   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0823    0.8461   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2857   -2.0052   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  6  0  0  0
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  7  8  1  0  0  0  0
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  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC(=O)C(=C4[C@@]4([H])O[C@@]34C([H])([H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1

> <INCHI_KEY>
YOELDOOOBJSHSZ-SRFZOMHBSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.052200145339484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,8R,10S,11R,12S,14S,16R)-14-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.334768719

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.081200881288716

> <JCHEM_PKA_STRONGEST_BASIC>
-4.258811338034407

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
108.71379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,10S,11R,12S,14S,16R)-14-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.9890    0.4242   -4.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1726   -0.8079    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1338   -0.0247   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9190    1.8655    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.1989    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.4024    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9845   -2.9995   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0
 15 14  1  0
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 22 20  2  0
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 17 16  1  0
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  1 32  1  0
  1 33  1  0
  1 34  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       3.989   0.424  -4.085  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.200  -0.809  -3.769  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.560  -1.948  -4.027  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.031  -0.466  -3.158  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.181  -1.560  -2.738  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.643  -2.005  -1.355  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.520  -0.881  -0.316  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.033  -1.412   0.924  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.382  -1.319   1.110  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.759  -1.932   2.424  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.173  -0.808   0.331  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.042  -0.367  -0.142  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.800  -1.438   0.586  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.019   0.992   0.712  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.485   0.893   2.197  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.637   0.571   3.185  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.165   0.559   4.530  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.948   1.388   5.276  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.871   1.532   6.482  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.871   2.110   4.391  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.722   3.218   4.876  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.658   1.637   3.163  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.110   2.132   1.875  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.283   3.059   1.172  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.338   1.728   0.613  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.008   1.801  -0.732  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.965   0.490  -1.493  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.517  -0.021  -1.587  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.299  -1.080  -2.736  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.581  -0.410  -4.113  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.240  -2.301  -2.665  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.421   1.064  -4.765  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.925   0.140  -4.573  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.226   0.958  -3.161  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.280  -2.393  -3.446  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.101  -2.896  -1.022  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.693  -2.320  -1.408  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.134  -0.025  -0.626  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.463  -2.984   2.440  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.844  -1.875   2.552  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.281  -1.385   3.240  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.330  -1.752   1.523  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.920  -2.351   0.009  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.804  -1.079   0.833  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.748   1.655   0.221  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.919   1.865   2.478  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.310   0.199   2.344  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.092  -0.402   2.994  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.253   3.709   4.054  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.469   2.844   5.582  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.116   3.976   5.383  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.185   2.257   1.784  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.514   2.578  -1.330  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.054   2.114  -0.624  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.390   0.676  -2.484  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.618  -0.247  -1.015  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.082   0.846  -1.914  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.078   0.559  -4.207  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.231  -1.045  -4.936  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.651  -0.245  -4.277  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.184  -2.882  -3.594  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.286  -2.005  -2.540  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.985  -2.999  -1.869  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   29    4   35                                             
CONECT    6    7    5   36   37                                             
CONECT    7   12    6    8   38                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9   39   40   41                                             
CONECT   11    9                                                            
CONECT   12    7   14   13   28                                             
CONECT   13   12   42   43   44                                             
CONECT   14   15   45   25   12                                             
CONECT   15   14   16   46   47                                             
CONECT   16   15   17   48   22                                             
CONECT   17   18   16                                                       
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   22   18   21                                                  
CONECT   21   20   49   50   51                                             
CONECT   22   20   23   16                                                  
CONECT   23   25   24   22   52                                             
CONECT   24   25   23                                                       
CONECT   25   23   24   26   14                                             
CONECT   26   27   25   53   54                                             
CONECT   27   28   26   55   56                                             
CONECT   28   27   57   29   12                                             
CONECT   29   30   31    5   28                                             
CONECT   30   29   58   59   60                                             
CONECT   31   29   61   62   63                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   23                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

RDKit          3D

63 67  0  0  0  0  0  0  0  0999 V2000
    3.9890    0.4242   -4.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.8087   -3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5168   -0.0205   -1.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2985   -1.0800   -2.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5813   -0.4096   -4.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -2.3010   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2259    0.9583   -3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -2.3934   -3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -2.8964   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -2.3197   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.0247   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -2.9840    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   -1.8745    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.3847    3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -1.7520    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -2.3511    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.0785    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    1.6552    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    1.8655    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.1989    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.4024    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    3.7087    4.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    2.8436    5.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    3.9759    5.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.2566    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    2.5776   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    2.1140   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0823    0.8461   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6511   -0.2449   -4.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -2.8822   -3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -2.0052   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.9995   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0
 15 14  1  0
 15 16  1  0
 22 20  2  0
 20 18  1  0
 18 17  1  0
 17 16  1  0
 25 23  1  0
 18 19  2  0
 28 27  1  0
 20 21  1  0
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 25 24  1  6
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  7  6  1  0
  7  8  1  0
 14 12  1  0
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  6  5  1  0
 16 48  1  6
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  8  9  1  0
 22 23  1  0
  9 11  2  0
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  4  2  1  0
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  2  1  1  0
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  2  3  2  0
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 10 39  1  0
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 10 41  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₇

Average Mass

432.5130 Da

Monoisotopic Mass

432.21480 Da

IUPAC Name

(1S,3R,8R,10S,11R,12S,14S,16R)-14-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate

Traditional Name

(1S,3R,8R,10S,11R,12S,14S,16R)-14-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC(=O)C(=C4[C@@]4([H])O[C@@]34C([H])([H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1

InChI Key

YOELDOOOBJSHSZ-SRFZOMHBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Suregada aequorea	JEOL database	Lee, C.-L., et al, Phytochem. 69, 276 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tricarboxylic acid or derivatives
Oxepane
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	3.1	ALOGPS
logP	2.33	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.71 m³·mol⁻¹	ChemAxon
Polarizability	46.05 Å³	ChemAxon
Number of Rings	5	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

22913473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24775138

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, C.-L., et al. (2008). Lee, C.-L., et al, Phytochem. 69, 276 (2008). Phytochem..

Showing NP-Card for gelomulide N (NP0025254)

MOL for NP0025254 (gelomulide N)

3D MOL for NP0025254 (gelomulide N)

3D SDF for NP0025254 (gelomulide N)

3D-SDF for NP0025254 (gelomulide N)

PDB for NP0025254 (gelomulide N)

3D PDB for NP0025254 (gelomulide N)

SMILES for NP0025254 (gelomulide N)

INCHI for NP0025254 (gelomulide N)

Structure for NP0025254 (gelomulide N)

3D Structure for NP0025254 (gelomulide N)