NP-MRD: Showing NP-Card for 11-(3-methylbutanoyl)ilikonapyrone (NP0042940)

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Record Information

Version

1.0

Created at

2021-06-21 00:28:38 UTC

Updated at

2021-06-30 00:18:20 UTC

NP-MRD ID

NP0042940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-(3-methylbutanoyl)ilikonapyrone

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3087310 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 11-(3-methylbutanoyl)ilikonapyrone is found in Onchidium sp. It was first documented in 2013 (Carbone, M., et al.). Based on a literature review very few articles have been published on CHEMBL3087310.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102283D          

101102  0  0  0  0            999 V2000
   -2.8804    4.9275   -2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    5.9037   -1.7598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9321    5.2071   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    4.6995   -1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    4.0575   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    3.5126   -1.8098 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3284    4.2500   -3.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.0381   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    1.0270   -2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.2159   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -0.4132   -2.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4271   -0.4316   -3.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9543    1.8583    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102283D          

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  2  1  1  0  0  0  0
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 12 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=C(/[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(C(=O)C(=C(O1)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O8/c1-14-28(38)21(7)35-25(11)33(42)26(12)37(45-35)27(13)36(44-30(39)16-18(3)4)23(9)31(40)19(5)17-20(6)34-24(10)32(41)22(8)29(15-2)43-34/h17-18,20-21,23,27-28,31,36,38,40H,14-16H2,1-13H3/b19-17+/t20-,21+,23+,27-,28+,31+,36-/m1/s1

> <INCHI_KEY>
GKWYEUBWUNMROC-FPAHAEKUSA-N

> <FORMULA>
C37H56O8

> <MOLECULAR_WEIGHT>
628.847

> <EXACT_MASS>
628.397518763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.18531213415886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6E,8R)-8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-5-hydroxy-2-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethylnon-6-en-3-yl 3-methylbutanoate

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.7570609133333335

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.93756347253477

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.178583128625672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8744461586768706

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
182.64570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6E,8R)-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-2-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
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  8 55  1  0
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 32 85  1  0
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 30 83  1  1
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 31 84  1  0
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 24 76  1  0
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  7 52  1  0
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 45100  1  0
 45101  1  0
 12 60  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      -2.880   4.928  -2.410  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.912   5.904  -1.760  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.932   5.207  -0.850  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.152   4.699  -1.543  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.183   4.058  -0.877  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.262   3.513  -1.810  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.328   4.250  -3.153  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.018   2.038  -2.046  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.912   1.027  -2.103  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.404   1.216  -2.069  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.431  -0.413  -2.253  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.427  -0.432  -3.266  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.887  -1.016  -0.924  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.050  -1.305   0.039  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.984  -2.267  -1.171  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.975  -3.132  -0.005  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.703  -4.285  -0.089  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.429  -4.592  -1.024  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.502  -5.111   1.162  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.815  -6.600   0.953  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.878  -7.316   2.304  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.769  -7.270   0.059  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.509  -1.934  -1.523  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.363  -3.210  -1.587  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.180  -0.930  -0.585  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.099  -1.306   0.747  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.671  -0.534   1.747  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.499  -1.145   3.135  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.368  -2.405   3.246  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.024  -1.451   3.518  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.489  -2.558   2.775  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.955  -0.279   3.368  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.626   0.906   4.260  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.300   0.628   1.491  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.981   1.529   2.478  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.363   1.088   0.078  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.885   2.161  -0.213  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.783   0.210  -0.976  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.962   0.724  -2.373  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.187   3.893   0.460  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.234   3.197   1.274  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.023   4.408   1.232  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.037   4.262   2.450  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.060   5.101   0.484  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.209   5.585   1.313  0.00  0.00           C+0
HETATM   46  H   UNK     0      -2.349   4.155  -2.976  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.542   5.458  -3.103  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.507   4.434  -1.660  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.473   6.681  -1.229  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.355   6.433  -2.544  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.233   3.669  -1.326  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.466   5.327  -3.002  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.173   3.890  -3.751  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.420   4.104  -3.748  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.962   1.779  -2.140  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.862   0.733  -2.939  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.702   2.267  -2.100  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.836   0.776  -1.166  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.245  -1.044  -2.630  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.789   0.062  -4.024  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.280  -0.256  -0.420  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.752  -2.027  -0.391  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.602  -0.392   0.278  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.693  -1.698   0.995  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.387  -2.820  -2.029  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.161  -4.689   1.930  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.464  -5.002   1.497  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.795  -6.703   0.471  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.653  -6.877   2.941  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.117  -8.376   2.171  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.922  -7.247   2.835  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.232  -7.201   0.498  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.002  -8.331  -0.081  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.736  -6.806  -0.932  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.506  -1.537  -2.538  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.912  -3.942  -2.266  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.476  -3.684  -0.606  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.368  -2.985  -1.962  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.864  -0.449   3.896  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.288  -2.841   4.247  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.423  -2.166   3.071  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.076  -3.173   2.521  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.009  -1.772   4.567  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.371  -2.352   1.827  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.010   0.043   2.321  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.965  -0.635   3.611  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.312   1.384   3.967  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.546   0.599   5.307  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.417   1.660   4.191  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.367   2.414   2.666  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.954   1.858   2.097  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.184   1.046   3.436  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.025   0.893  -2.580  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.435   1.675  -2.499  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.600   0.045  -3.146  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.084   2.846   0.684  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.632   3.871   2.040  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.805   2.322   1.770  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.890   6.411   1.956  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.593   4.781   1.948  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.054   5.935   0.713  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49   50                                             
CONECT    3    4    2   44                                                  
CONECT    4    5    3                                                       
CONECT    5   40    6    4                                                  
CONECT    6    8    5    7   51                                             
CONECT    7    6   52   53   54                                             
CONECT    8    9    6   55                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   56   57   58                                             
CONECT   11   13    9   12   59                                             
CONECT   12   11   60                                                       
CONECT   13   15   14   11   61                                             
CONECT   14   13   62   63   64                                             
CONECT   15   13   23   16   65                                             
CONECT   16   15   17                                                       
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   17   20   66   67                                             
CONECT   20   19   21   22   68                                             
CONECT   21   20   69   70   71                                             
CONECT   22   20   72   73   74                                             
CONECT   23   24   25   15   75                                             
CONECT   24   23   76   77   78                                             
CONECT   25   38   23   26                                                  
CONECT   26   27   25                                                       
CONECT   27   28   26   34                                                  
CONECT   28   30   27   29   79                                             
CONECT   29   28   80   81   82                                             
CONECT   30   32   28   31   83                                             
CONECT   31   30   84                                                       
CONECT   32   30   33   85   86                                             
CONECT   33   32   87   88   89                                             
CONECT   34   36   35   27                                                  
CONECT   35   34   90   91   92                                             
CONECT   36   34   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   25   39                                                  
CONECT   39   38   93   94   95                                             
CONECT   40   41    5   42                                                  
CONECT   41   40   96   97   98                                             
CONECT   42   40   44   43                                                  
CONECT   43   42                                                            
CONECT   44    3   42   45                                                  
CONECT   45   44   99  100  101                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  204    0
END

RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
   -2.8804    4.9275   -2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    5.9037   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    5.2071   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    4.6995   -1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    4.0575   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    3.5126   -1.8098 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3284    4.2500   -3.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.0381   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    1.0270   -2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.2159   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -0.4132   -2.2527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4271   -0.4316   -3.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.0158   -0.9244 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0503   -1.3052    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -2.2666   -1.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751   -3.1322   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -4.2855   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -4.5916   -1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -5.1107    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -6.6000    0.9532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8778   -7.3159    2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -7.2701    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -1.9339   -1.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3630   -3.2104   -1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -0.9300   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.3057    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -0.5340    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -1.1451    3.1350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3680   -2.4052    3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -1.4510    3.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4887   -2.5584    2.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.2793    3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.9064    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.6281    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.5286    2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    1.0877    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    2.1607   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.2097   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    0.7238   -2.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    3.8931    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    3.1970    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    4.4079    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    4.2623    2.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    5.1007    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    5.5854    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    4.1553   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    5.4578   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    4.4339   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    6.6806   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    6.4328   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    3.6691   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    5.3265   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    3.8898   -3.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    4.1038   -3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.7788   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    0.7332   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    2.2668   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.7762   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -1.0436   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.0615   -4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -0.2555   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -2.0274   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -0.3924    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -1.6976    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -2.8198   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -4.6889    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -5.0017    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -6.7034    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -6.8769    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -8.3764    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -7.2473    2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -7.2006    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4351    1.6751   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8049    2.3221    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5931    4.7809    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₈

Average Mass

628.8470 Da

Monoisotopic Mass

628.39752 Da

IUPAC Name

(2R,3R,4S,5R,6E,8R)-8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-5-hydroxy-2-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethylnon-6-en-3-yl 3-methylbutanoate

Traditional Name

(2R,3R,4S,5R,6E,8R)-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-2-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=C(/[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(C(=O)C(=C(O1)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H56O8/c1-14-28(38)21(7)35-25(11)33(42)26(12)37(45-35)27(13)36(44-30(39)16-18(3)4)23(9)31(40)19(5)17-20(6)34-24(10)32(41)22(8)29(15-2)43-34/h17-18,20-21,23,27-28,31,36,38,40H,14-16H2,1-13H3/b19-17+/t20-,21+,23+,27-,28+,31+,36-/m1/s1

InChI Key

GKWYEUBWUNMROC-FPAHAEKUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Onchidium sp.	JEOL database	Carbone, M., et al, J. Nat. Prod. 76, 2065 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Fatty acid ester
Pyranone
Pyran
Fatty acyl
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.72	ALOGPS
logP	6.76	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	182.65 m³·mol⁻¹	ChemAxon
Polarizability	70.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

30771270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72946238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carbone, M., et al. (2013). Carbone, M., et al, J. Nat. Prod. 76, 2065 (2013). J. Nat. Prod..

Showing NP-Card for 11-(3-methylbutanoyl)ilikonapyrone (NP0042940)

MOL for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

3D MOL for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

3D SDF for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

3D-SDF for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

PDB for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

3D PDB for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

SMILES for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

INCHI for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

Structure for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)

3D Structure for NP0042940 (11-(3-methylbutanoyl)ilikonapyrone)