NP-MRD: Showing NP-Card for klymollin F (NP0036372)

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Record Information

Version

1.0

Created at

2021-06-20 19:33:46 UTC

Updated at

2021-06-30 00:07:59 UTC

NP-MRD ID

NP0036372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin F

Provided By

JEOL Database JEOL Logo

Description

klymollin F is found in Klyxum molle. It was first documented in 2011 (Hsu, F. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121333D          

117120  0  0  0  0            999 V2000
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M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121333D          

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M  END
> <DATABASE_ID>
NP0036372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]3([H])[C@]2([H])[C@@]2(OC2([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-31(44)50-30-21-22-39(8,51-28(6)43)36-33-32(25(2)3)35(47-26(4)41)37(48-27(5)42)40(24-46-40)34(33)29(49-36)23-38(30,7)45/h25,29-30,32-37,45H,9-24H2,1-8H3/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1

> <INCHI_KEY>
QFRHIDBSBWFQMK-LGGODAECSA-N

> <FORMULA>
C40H66O11

> <MOLECULAR_WEIGHT>
722.957

> <EXACT_MASS>
722.460512945

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
81.65912204837757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,2'S,4'S,5'S,6'R,7'R,8'R,9'R,12'S,13'S)-4',5',9'-tris(acetyloxy)-13'-hydroxy-9',13'-dimethyl-6'-(propan-2-yl)-15'-oxaspiro[oxirane-2,3'-tricyclo[6.6.1.0^{2,7}]pentadecane]-12'-yl tetradecanoate

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.293398488999998

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.948394285197743

> <JCHEM_PKA_STRONGEST_BASIC>
-3.258772339654506

> <JCHEM_POLAR_SURFACE_AREA>
147.19000000000003

> <JCHEM_REFRACTIVITY>
188.23780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'S,4'S,5'S,6'R,7'R,8'R,9'R,12'S,13'S)-4',5',9'-tris(acetyloxy)-13'-hydroxy-6'-isopropyl-9',13'-dimethyl-15'-oxaspiro[oxirane-2,3'-tricyclo[6.6.1.0^{2,7}]pentadecane]-12'-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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   -2.1207    2.6371   -4.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.4476   -3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.0266   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1512    1.5872   -5.9437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4908    1.2959   -7.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    0.6941   -6.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9799   -6.1398    9.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7173   -5.2938    7.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -4.4026    9.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442   -2.3106    7.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -3.2014    6.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -3.7572    6.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.905  -5.985   9.098  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.651  -4.695   8.333  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.156  -4.451   8.129  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.905  -3.153   7.359  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.408  -2.908   7.155  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.160  -1.611   6.380  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.677  -1.256   6.246  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.886  -2.255   5.396  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.557  -1.785   5.194  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.431  -2.801   4.452  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.994  -3.036   3.004  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.971  -3.967   2.277  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.544  -4.249   0.836  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.711  -3.054  -0.074  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.424  -2.087   0.151  0.00  0.00           O+0
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HETATM   17  C   UNK     0       1.016  -2.173  -2.204  0.00  0.00           C+0
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HETATM   19  C   UNK     0       3.224  -1.018  -3.026  0.00  0.00           C+0
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HETATM   22  O   UNK     0       2.630  -0.578  -5.415  0.00  0.00           O+0
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HETATM   24  C   UNK     0       2.856  -1.894  -7.331  0.00  0.00           C+0
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HETATM   26  C   UNK     0       1.838   1.045  -3.748  0.00  0.00           C+0
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HETATM   28  C   UNK     0      -0.291   0.094  -4.049  0.00  0.00           C+0
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HETATM   33  C   UNK     0       0.031   0.902  -5.315  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.173   1.843  -4.890  0.00  0.00           C+0
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HETATM   36  C   UNK     0       1.963   4.202  -4.211  0.00  0.00           C+0
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HETATM  102  H   UNK     0       2.668   4.042  -6.273  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.768   5.534  -5.939  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.418   5.343  -5.347  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.039   6.082  -3.540  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.327   4.901  -2.246  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.670   5.812  -2.939  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.027   3.942  -6.311  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.929   7.817  -4.845  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.433   7.791  -5.799  0.00  0.00           H+0
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HETATM  114  H   UNK     0      -2.690   3.133  -1.519  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.349   3.667  -1.866  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.840   0.657  -7.981  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.003   2.051  -7.982  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1   55   56                                             
CONECT    3    4    2   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   69   70                                             
CONECT   10    9   11   71   72                                             
CONECT   11   10   12   73   74                                             
CONECT   12   13   11   75   76                                             
CONECT   13   14   12   77   78                                             
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   18   30   16   79                                             
CONECT   18   19   17   80   81                                             
CONECT   19   20   18   82   83                                             
CONECT   20   19   21   22   26                                             
CONECT   21   20   84   85   86                                             
CONECT   22   23   20                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23   87   88   89                                             
CONECT   25   23                                                            
CONECT   26   90   27   34   20                                             
CONECT   27   28   26                                                       
CONECT   28   33   27   29   91                                             
CONECT   29   28   30   92   93                                             
CONECT   30   31   32   17   29                                             
CONECT   31   30   94   95   96                                             
CONECT   32   30   97                                                       
CONECT   33   28   98   49   34                                             
CONECT   34   99   35   33   26                                             
CONECT   35   36   39   34  100                                             
CONECT   36   35   37   38  101                                             
CONECT   37   36  102  103  104                                             
CONECT   38   36  105  106  107                                             
CONECT   39   35   40   44  108                                             
CONECT   40   41   39                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41  109  110  111                                             
CONECT   43   41                                                            
CONECT   44   49   45   39  112                                             
CONECT   45   46   44                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46  113  114  115                                             
CONECT   48   46                                                            
CONECT   49   44   33   50   51                                             
CONECT   50   51   49  116  117                                             
CONECT   51   50   49                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   21                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   26                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   44                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  240    0
END

RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆O₁₁

Average Mass

722.9570 Da

Monoisotopic Mass

722.46051 Da

IUPAC Name

(1'R,2S,2'S,4'S,5'S,6'R,7'R,8'R,9'R,12'S,13'S)-4',5',9'-tris(acetyloxy)-13'-hydroxy-9',13'-dimethyl-6'-(propan-2-yl)-15'-oxaspiro[oxirane-2,3'-tricyclo[6.6.1.0^{2,7}]pentadecane]-12'-yl tetradecanoate

Traditional Name

(1'R,2S,2'S,4'S,5'S,6'R,7'R,8'R,9'R,12'S,13'S)-4',5',9'-tris(acetyloxy)-13'-hydroxy-6'-isopropyl-9',13'-dimethyl-15'-oxaspiro[oxirane-2,3'-tricyclo[6.6.1.0^{2,7}]pentadecane]-12'-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]3([H])[C@]2([H])[C@@]2(OC2([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H66O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-31(44)50-30-21-22-39(8,51-28(6)43)36-33-32(25(2)3)35(47-26(4)41)37(48-27(5)42)40(24-46-40)34(33)29(49-36)23-38(30,7)45/h25,29-30,32-37,45H,9-24H2,1-8H3/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1

InChI Key

QFRHIDBSBWFQMK-LGGODAECSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Klyxum molle	JEOL database	Hsu, F. -J., et al, J. Nat. Prod. 74, 2467 (2011)

Chemical Taxonomy

Classification

Not classified

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	6.35	ALOGPS
logP	6.29	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.19 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	188.24 m³·mol⁻¹	ChemAxon
Polarizability	81.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Hsu, F. -J., et al. (2011). Hsu, F. -J., et al, J. Nat. Prod. 74, 2467 (2011). J. Nat. Prod..

Showing NP-Card for klymollin F (NP0036372)

MOL for NP0036372 (klymollin F)

3D MOL for NP0036372 (klymollin F)

3D SDF for NP0036372 (klymollin F)

3D-SDF for NP0036372 (klymollin F)

PDB for NP0036372 (klymollin F)

3D PDB for NP0036372 (klymollin F)

SMILES for NP0036372 (klymollin F)

INCHI for NP0036372 (klymollin F)

Structure for NP0036372 (klymollin F)

3D Structure for NP0036372 (klymollin F)