NP-MRD: Showing NP-Card for phorbaketal K (NP0043179)

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Record Information

Version

2.0

Created at

2021-06-21 00:39:30 UTC

Updated at

2021-06-30 00:18:43 UTC

NP-MRD ID

NP0043179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phorbaketal K

Provided By

JEOL Database JEOL Logo

Description

Phorbaketal K 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 K is found in Monanchora sp. phorbaketal K was first documented in 2013 (Wang, W., et al.). Based on a literature review very few articles have been published on Phorbaketal K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102393D          

 68 70  0  0  0  0            999 V2000
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   -1.4633    4.5270    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    5.0480    2.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3908    2.0453    2.3378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2012    0.7277    1.8075 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102393D          

 68 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0043179

> <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([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O5/c1-17(2)8-7-9-18(3)10-23-11-19(4)14-27(31-23)15-22(16-28)24-13-25(30-21(6)29)20(5)12-26(24)32-27/h8,10,12,14-16,23-26H,7,9,11,13H2,1-6H3/b18-10+/t23-,24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
JSCKLKJMTSHYBU-KHBSJFOZSA-N

> <FORMULA>
C27H36O5

> <MOLECULAR_WEIGHT>
440.58

> <EXACT_MASS>
440.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.18640130408848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.059563588333335

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1338659948099545

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
129.18200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
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 30 65  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  6
 29 64  1  6
 11 41  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 18 49  1  0
 21 53  1  0
 21 54  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 22 55  1  0
 22 56  1  0
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 26 63  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
  1 33  1  0
  1 34  1  0
  1 35  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      -2.911   4.842   1.805  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.463   4.527   2.026  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.767   5.048   2.886  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.052   3.589   1.132  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.311   3.150   1.271  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.391   2.045   2.338  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.201   0.728   1.808  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.177  -0.347   2.862  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.197  -0.323   3.935  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.066   0.539   3.994  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.692  -1.369   2.805  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.720  -1.500   1.712  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -1.778   2.311  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.866  -2.805   1.936  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.196  -3.096   2.558  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.412  -3.711   0.817  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.290  -3.045   0.003  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.619  -4.018  -0.927  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.701  -4.068  -2.273  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.597  -3.192  -3.106  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.851  -5.057  -3.052  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.320  -4.407  -3.807  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.364  -3.837  -2.880  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.705  -2.546  -2.696  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.089  -1.371  -3.402  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.771  -2.173  -1.699  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.271  -2.582   0.896  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.849  -0.293   0.961  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.587   0.250   0.567  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.898   1.367  -0.390  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.749   2.673  -0.099  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.031   3.747  -1.111  0.00  0.00           C+0
HETATM   33  H   UNK     0      -3.235   5.590   2.534  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.052   5.249   0.800  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.511   3.939   1.943  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.957   3.985   1.573  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.440   1.895   2.626  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.146   2.359   3.241  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.241   0.902   1.498  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.136  -1.134   4.679  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.662  -2.179   3.529  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.416  -1.085   3.078  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.202  -4.105   2.983  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.990  -3.029   1.808  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.434  -2.392   3.362  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.251  -3.944   0.150  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.066  -4.652   1.262  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.679  -2.186  -0.556  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.945  -4.711  -0.425  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.011  -2.434  -3.634  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.130  -3.795  -3.849  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.362  -2.680  -2.517  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.461  -5.838  -2.385  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.493  -5.583  -3.772  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.808  -5.178  -4.416  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.055  -3.666  -4.518  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.884  -4.593  -2.292  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.325  -1.647  -4.131  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.861  -0.809  -3.938  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.618  -0.701  -2.675  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.195  -3.047  -1.195  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.591  -1.648  -2.200  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.355  -1.515  -0.928  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.010  -0.510   0.024  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.249   1.060  -1.372  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.352   3.332  -2.072  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.827   4.407  -0.752  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.134   4.348  -1.291  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   31   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6   29    8   39                                             
CONECT    8    9    7   11                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9                                                            
CONECT   11   12    8   41                                                  
CONECT   12   13   27   28   11                                             
CONECT   13   12   14   42                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   43   44   45                                             
CONECT   16   14   17   46   47                                             
CONECT   17   18   16   27   48                                             
CONECT   18   17   19   49                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   50   51   52                                             
CONECT   21   19   22   53   54                                             
CONECT   22   21   23   55   56                                             
CONECT   23   22   24   57                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   58   59   60                                             
CONECT   26   24   61   62   63                                             
CONECT   27   12   17                                                       
CONECT   28   29   12                                                       
CONECT   29   30    7   28   64                                             
CONECT   30   31   29   65                                                  
CONECT   31   32   30    5                                                  
CONECT   32   31   66   67   68                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

RDKit          3D

68 70  0  0  0  0  0  0  0  0999 V2000
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  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₅

Average Mass

440.5800 Da

Monoisotopic Mass

440.25627 Da

IUPAC Name

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

Traditional Name

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

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([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H]

InChI Identifier

InChI=1S/C27H36O5/c1-17(2)8-7-9-18(3)10-23-11-19(4)14-27(31-23)15-22(16-28)24-13-25(30-21(6)29)20(5)12-26(24)32-27/h8,10,12,14-16,23-26H,7,9,11,13H2,1-6H3/b18-10+/t23-,24-,25+,26-,27+/m1/s1

InChI Key

JSCKLKJMTSHYBU-KHBSJFOZSA-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
Pyran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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	4.66	ALOGPS
logP	5.06	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.18 m³·mol⁻¹	ChemAxon
Polarizability	50.19 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	Yes	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

29215508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578200

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 K (NP0043179)

MOL for NP0043179 (phorbaketal K)

3D MOL for NP0043179 (phorbaketal K)

3D SDF for NP0043179 (phorbaketal K)

3D-SDF for NP0043179 (phorbaketal K)

PDB for NP0043179 (phorbaketal K)

3D PDB for NP0043179 (phorbaketal K)

SMILES for NP0043179 (phorbaketal K)

INCHI for NP0043179 (phorbaketal K)

Structure for NP0043179 (phorbaketal K)

3D Structure for NP0043179 (phorbaketal K)