NP-MRD: Showing NP-Card for phorbaketal I (NP0043177)

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Record Information

Version

2.0

Created at

2021-06-21 00:39:25 UTC

Updated at

2021-06-30 00:18:43 UTC

NP-MRD ID

NP0043177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phorbaketal I

Provided By

JEOL Database JEOL Logo

Description

Phorbaketal I belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. phorbaketal I is found in Monanchora sp. phorbaketal I was first documented in 2013 (Wang, W., et al.). Based on a literature review very few articles have been published on Phorbaketal I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102393D          

 61 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102393D          

 61 63  0  0  0  0            999 V2000
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    4.8086    1.1456    2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2788    2.1085   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    1.2898    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3548    3.1340   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6593    0.3273   -4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6131    1.3954   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6673   -0.6704    5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9454    0.2722    3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.8860    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1033    1.4114   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    2.4155   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.6039   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.2748    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 14  1  0  0  0  0
 22 23  2  0  0  0  0
 15 29  1  0  0  0  0
 24 25  1  0  0  0  0
 14 12  2  0  0  0  0
 17 18  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  2  0  0  0  0
 24 26  2  0  0  0  0
 10  9  1  0  0  0  0
 26 27  1  0  0  0  0
  9  7  2  0  0  0  0
 20 21  1  0  0  0  0
  7  6  1  0  0  0  0
 20 27  1  0  0  0  0
  7  8  1  0  0  0  0
 12 11  1  0  0  0  0
  6  5  1  0  0  0  0
 11 10  1  0  0  0  0
  5  4  1  0  0  0  0
 10 29  1  0  0  0  0
  4  2  2  3  0  0  0
 22 24  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
 20 17  1  0  0  0  0
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 27 61  1  1  0  0  0
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  9 44  1  0  0  0  0
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  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  5 37  1  0  0  0  0
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  4 36  1  0  0  0  0
  1 30  1  0  0  0  0
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  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C([H])[C@@]2(O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=C2[H])C([H])([H])[H])O[C@]2([H])C([H])=C(C(=O)C([H])([H])[C@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-15,21-22,24H,6,8,10,12H2,1-5H3/b17-9+/t21-,22-,24-,25+/m1/s1

> <INCHI_KEY>
RDIQGQNNHFBYRT-YAMNEPGGSA-N

> <FORMULA>
C25H32O4

> <MOLECULAR_WEIGHT>
396.527

> <EXACT_MASS>
396.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26191081935397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4',7-dimethyl-6-oxo-4a,5,5',6,6',8a-hexahydrospiro[chromene-2,2'-pyran]-4-carbaldehyde

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
5.181965883666665

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.871895252614994

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123876104837539

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
119.2082

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4',7-dimethyl-6-oxo-5,5',6',8a-tetrahydro-4aH-spiro[chromene-2,2'-pyran]-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    5.1033    1.4114   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    2.4155   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.6039   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.2748    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  6
 15 16  1  0
 16 17  2  0
 15 14  1  0
 22 23  2  0
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 24 25  1  0
 14 12  2  0
 17 18  1  0
 22 21  1  0
 18 19  2  0
 24 26  2  0
 10  9  1  0
 26 27  1  0
  9  7  2  0
 20 21  1  0
  7  6  1  0
 20 27  1  0
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 12 11  1  0
  6  5  1  0
 11 10  1  0
  5  4  1  0
 10 29  1  0
  4  2  2  3
 22 24  1  0
  2  1  1  0
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 20 17  1  0
 12 13  1  0
 27 28  1  0
 18 53  1  0
 14 51  1  0
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 11 47  1  0
 10 45  1  6
 26 60  1  0
 21 55  1  0
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 20 54  1  1
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 16 52  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
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  5 37  1  0
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  3 33  1  0
  3 34  1  0
  3 35  1  0
 13 48  1  0
 13 49  1  0
 13 50  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      -2.440   4.089   1.029  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.598   3.740  -0.429  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.360   3.966  -1.250  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.768   3.257  -0.892  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.118   2.840  -2.298  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.407   1.334  -2.415  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.191   0.457  -2.170  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.168   0.453  -3.273  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.085  -0.250  -1.026  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.924  -1.084  -0.559  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.242  -2.587  -0.606  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.187  -3.376   0.131  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.102  -4.843  -0.156  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.367  -2.739   0.989  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.473  -1.267   1.311  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.541  -1.067   2.804  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.245  -0.193   3.454  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.077  -0.018   4.914  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.722   0.807   5.548  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.235   0.674   2.721  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.665   0.170   2.931  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.655   0.967   2.109  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.809   1.146   2.495  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.228   1.469   0.768  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.279   2.108  -0.082  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.955   1.290   0.378  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.874   0.688   1.223  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.684  -0.644   0.749  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.675  -0.695   0.797  0.00  0.00           O+0
HETATM   30  H   UNK     0      -3.356   3.909   1.602  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.643   3.487   1.478  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.182   5.147   1.139  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.059   5.017  -1.194  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.482   3.719  -2.306  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.539   3.352  -0.865  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.588   3.134  -0.184  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.024   3.388  -2.586  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.355   3.134  -3.023  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.798   1.121  -3.418  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.218   1.068  -1.723  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.659   0.327  -4.244  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.447  -0.364  -3.184  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.613   1.395  -3.287  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.896  -0.182  -0.301  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.030  -0.862  -1.153  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.300  -2.911  -1.652  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.212  -2.796  -0.136  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.884  -5.012  -1.215  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.051  -5.332   0.087  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.315  -5.330   0.430  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.430  -3.285   1.487  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.299  -1.645   3.326  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.667  -0.670   5.400  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.166   1.708   3.088  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.945   0.272   3.986  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.771  -0.886   2.655  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.678   3.002   0.410  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.103   1.411  -0.265  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.883   2.416  -1.056  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.650   1.604  -0.618  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.042   1.275   1.063  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    5    2   36                                                  
CONECT    5    6    4   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   41   42   43                                             
CONECT    9   10    7   44                                                  
CONECT   10    9   11   29   45                                             
CONECT   11   12   10   46   47                                             
CONECT   12   14   11   13                                                  
CONECT   13   12   48   49   50                                             
CONECT   14   15   12   51                                                  
CONECT   15   28   16   14   29                                             
CONECT   16   15   17   52                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   53                                                  
CONECT   19   18                                                            
CONECT   20   21   27   17   54                                             
CONECT   21   22   20   55   56                                             
CONECT   22   23   21   24                                                  
CONECT   23   22                                                            
CONECT   24   25   26   22                                                  
CONECT   25   24   57   58   59                                             
CONECT   26   24   27   60                                                  
CONECT   27   26   20   28   61                                             
CONECT   28   15   27                                                       
CONECT   29   15   10                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
   -2.4403    4.0891    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    3.7401   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    3.9655   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    3.2575   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    2.8400   -2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072    1.3341   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.4573   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    0.4529   -3.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.2500   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -1.0837   -0.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2423   -2.5870   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -3.3763    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -4.8429   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -2.7391    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -1.2668    1.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5410   -1.0674    2.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -0.1929    3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -0.0175    4.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.8074    5.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.6740    2.7206 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6648    0.1703    2.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.9669    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    1.1456    2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    1.4688    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    2.1085   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    1.2898    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.6881    1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6844   -0.6444    0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.6947    0.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    3.9085    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.4873    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    5.1475    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    5.0169   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    3.7191   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    3.3517   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    3.1344   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    3.3877   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    3.1340   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7980    1.1215   -3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    1.0681   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    0.3273   -4.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.3639   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    1.3954   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -0.1820   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -0.8619   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -2.9113   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -2.7963   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -5.0118   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -5.3318    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -5.3295    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -3.2846    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -1.6452    3.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.6704    5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    1.7077    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.2722    3.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.8860    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    3.0015    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    1.4114   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    2.4155   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.6039   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.2748    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  6
 15 16  1  0
 16 17  2  0
 15 14  1  0
 22 23  2  0
 15 29  1  0
 24 25  1  0
 14 12  2  0
 17 18  1  0
 22 21  1  0
 18 19  2  0
 24 26  2  0
 10  9  1  0
 26 27  1  0
  9  7  2  0
 20 21  1  0
  7  6  1  0
 20 27  1  0
  7  8  1  0
 12 11  1  0
  6  5  1  0
 11 10  1  0
  5  4  1  0
 10 29  1  0
  4  2  2  3
 22 24  1  0
  2  1  1  0
  2  3  1  0
 20 17  1  0
 12 13  1  0
 27 28  1  0
 18 53  1  0
 14 51  1  0
 11 46  1  0
 11 47  1  0
 10 45  1  6
 26 60  1  0
 21 55  1  0
 21 56  1  0
 20 54  1  1
 27 61  1  1
 16 52  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
  9 44  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₄

Average Mass

396.5270 Da

Monoisotopic Mass

396.23006 Da

IUPAC Name

(2S,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4',7-dimethyl-6-oxo-4a,5,5',6,6',8a-hexahydrospiro[chromene-2,2'-pyran]-4-carbaldehyde

Traditional Name

(2S,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4',7-dimethyl-6-oxo-5,5',6',8a-tetrahydro-4aH-spiro[chromene-2,2'-pyran]-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]C(=O)C1=C([H])[C@@]2(O[C@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=C2[H])C([H])([H])[H])O[C@]2([H])C([H])=C(C(=O)C([H])([H])[C@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H32O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-15,21-22,24H,6,8,10,12H2,1-5H3/b17-9+/t21-,22-,24-,25+/m1/s1

InChI Key

RDIQGQNNHFBYRT-YAMNEPGGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, 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, 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, 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
Monanchora sp.	JEOL database	Wang, W., et al, J. Nat. Prod. 76, 170 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Cyclohexenone
Pyran
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
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	3.79	ALOGPS
logP	5.18	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	17.87	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.21 m³·mol⁻¹	ChemAxon
Polarizability	45.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

29417843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71579371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, W., et al. (2013). Wang, W., et al, J. Nat. Prod. 76, 170 (2013). J. Nat. Prod..

Showing NP-Card for phorbaketal I (NP0043177)

MOL for NP0043177 (phorbaketal I)

3D MOL for NP0043177 (phorbaketal I)

3D SDF for NP0043177 (phorbaketal I)

3D-SDF for NP0043177 (phorbaketal I)

PDB for NP0043177 (phorbaketal I)

3D PDB for NP0043177 (phorbaketal I)

SMILES for NP0043177 (phorbaketal I)

INCHI for NP0043177 (phorbaketal I)

Structure for NP0043177 (phorbaketal I)

3D Structure for NP0043177 (phorbaketal I)