NP-MRD: Showing NP-Card for Luffariolide J (NP0026065)

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Record Information

Version

2.0

Created at

2021-06-19 18:01:16 UTC

Updated at

2021-06-29 23:51:22 UTC

NP-MRD ID

NP0026065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Luffariolide J

Provided By

JEOL Database JEOL Logo

Description

Luffariolide J is found in Luffariella and Luffariella sp.. Luffariolide J was first documented in 2002 (Tsuda, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120013D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192120013D          

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    0.3180    0.8819    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.3336    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2945    1.0084   -2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8201   -1.4851    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  6  7  1  1  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
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  6  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
 24 25  2  0  0  0  0
  5  6  1  0  0  0  0
  9  2  1  0  0  0  0
 12 14  2  0  0  0  0
  2  3  2  0  0  0  0
 25 26  1  0  0  0  0
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 14 15  1  0  0  0  0
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 30 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C1=C([H])C(=O)O[C@@]1([H])O[H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=C([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7-8,11,15-16,21-22,24,27,29H,5-6,9-10,12-14H2,1-4H3/b17-7+,19-11+/t21-,22-,24-/m1/s1

> <INCHI_KEY>
XJKDZNIKFFJKMU-NPPLXCEOSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.558

> <EXACT_MASS>
416.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26318918000163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,5E)-2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]propylidene]-6-methyl-8-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-5-enal

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.496657763333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.73218880558421

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.540385321118596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.08327613192814

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
121.24649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5E)-2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]propylidene]-6-methyl-8-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-5-enal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 67  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
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 29 24  1  0
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 26 27  2  0
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 25 64  1  0
 29 65  1  1
 30 66  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.725   4.938   0.021  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.106   4.177   1.264  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.964   4.704   2.155  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.368   4.048   3.439  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.903   2.598   3.573  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.502   2.341   2.972  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.553   3.128   3.796  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.153   0.849   3.133  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.437   2.819   1.473  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.903   1.803   0.395  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.391   1.440   0.385  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.786   0.691  -0.877  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.110   1.570  -2.057  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.854  -0.656  -0.885  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.301  -1.530  -2.029  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.153  -1.957  -2.952  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.294  -3.070  -2.403  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.863  -4.448  -2.500  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.982  -4.672  -2.943  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.046  -2.964  -1.905  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.734  -1.683  -1.707  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.515  -1.671  -0.371  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.611  -1.656   0.735  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.409  -0.493  -0.180  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.509   0.629  -0.893  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.514   1.453  -0.229  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.843   2.566  -0.597  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.005   0.796   0.852  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.354  -0.459   0.955  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.297  -1.500   0.801  0.00  0.00           O+0
HETATM   31  H   UNK     0       1.135   5.953   0.019  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.099   4.432  -0.874  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.364   5.025  -0.054  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.397   5.686   1.974  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.460   4.081   3.534  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.965   4.641   4.269  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.644   1.950   3.094  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.920   2.320   4.635  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.424   4.212   3.721  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.568   2.898   3.451  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.500   2.863   4.859  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.902   0.197   2.673  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.099   0.570   4.192  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.819   0.623   2.684  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.633   2.970   1.261  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.620   2.199  -0.589  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.318   0.882   0.491  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.020   2.334   0.471  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.626   0.819   1.255  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.295   1.008  -2.976  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.279   2.252  -2.266  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.001   2.170  -1.845  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.595  -1.196   0.025  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.059  -1.006  -2.623  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.819  -2.404  -1.616  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.543  -1.087  -3.223  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.584  -2.296  -3.904  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.216  -5.266  -2.141  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.490  -3.867  -1.612  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.062  -0.819  -1.735  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.440  -1.592  -2.542  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.111  -2.588  -0.300  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.096  -2.298   0.552  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.972   0.947  -1.767  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.853  -0.541   1.925  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.820  -1.485   1.620  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    9    3                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   35   36                                             
CONECT    5    6    4   37   38                                             
CONECT    6    7    8    9    5                                             
CONECT    7    6   39   40   41                                             
CONECT    8    6   42   43   44                                             
CONECT    9    6    2   10   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   50   51   52                                             
CONECT   14   12   15   53                                                  
CONECT   15   16   14   54   55                                             
CONECT   16   15   17   56   57                                             
CONECT   17   16   20   18                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18                                                            
CONECT   20   17   21   59                                                  
CONECT   21   22   20   60   61                                             
CONECT   22   21   24   23   62                                             
CONECT   23   22   63                                                       
CONECT   24   22   25   29                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30   65                                             
CONECT   30   29   66                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

RDKit          3D

66 67  0  0  0  0  0  0  0  0999 V2000
    0.7252    4.9377    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    4.1771    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    4.7044    2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    4.0479    3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    2.5982    3.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    2.3409    2.9717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5529    3.1279    3.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    0.8490    3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    2.8186    1.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9027    1.8026    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.4403    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    0.6909   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    1.5701   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.6562   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -1.5296   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -1.9573   -2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -3.0701   -2.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -4.4476   -2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -4.6719   -2.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -2.9641   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -1.6828   -1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -1.6707   -0.3713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6112   -1.6557    0.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -0.4926   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.6289   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141    1.4529   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    2.5659   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    0.7963    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -0.4594    0.9546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2965   -1.5004    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    5.9534    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    4.4321   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    5.0249   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    5.6865    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    4.0812    3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    4.6415    4.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.9505    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    2.3195    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    4.2119    3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.8980    3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    2.8634    4.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.1970    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    0.5697    4.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    0.6234    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    2.9700    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    2.1987   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    0.8819    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.3336    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.8186    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    1.0084   -2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    2.2516   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.1695   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -1.1955    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -1.0062   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -2.4041   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.0875   -3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -2.2957   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -5.2656   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -3.8673   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.8191   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -1.5920   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -2.5885   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -2.2982    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    0.9473   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.5411    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -1.4851    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 15 16  1  0
  6  7  1  1
 10 11  1  0
  6  8  1  0
 16 17  1  0
 21 22  1  0
  6  9  1  0
 22 24  1  0
 22 23  1  0
 17 20  2  0
 17 18  1  0
 11 12  1  0
 20 21  1  0
 12 13  1  0
 24 25  2  0
  5  6  1  0
  9  2  1  0
 12 14  2  0
  2  3  2  0
 25 26  1  0
 26 28  1  0
 28 29  1  0
 29 24  1  0
  9 10  1  0
 26 27  2  0
  3  4  1  0
 29 30  1  0
 14 15  1  0
 18 19  2  0
  4  5  1  0
 18 58  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 22 62  1  1
 23 63  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 25 64  1  0
 29 65  1  1
 30 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₅

Average Mass

416.5580 Da

Monoisotopic Mass

416.25627 Da

IUPAC Name

(2E,5E)-2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]propylidene]-6-methyl-8-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-5-enal

Traditional Name

(2E,5E)-2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]propylidene]-6-methyl-8-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-5-enal

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C1=C([H])C(=O)O[C@@]1([H])O[H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=C([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H36O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7-8,11,15-16,21-22,24,27,29H,5-6,9-10,12-14H2,1-4H3/b17-7+,19-11+/t21-,22-,24-/m1/s1

InChI Key

XJKDZNIKFFJKMU-NPPLXCEOSA-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
Luffariella	JEOL database	Tsuda, M., et al, J. Nat. Prod. J. Nat. Prod. 65, 1507 (2002)
Luffariella sp.	-	KNApSAcK

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	4.76	ALOGPS
logP	4.5	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.54	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	121.25 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Tsuda, M., et al. (2002). Tsuda, M., et al, J. Nat. Prod. J. Nat. Prod. 65, 1507 (2002). J. Nat. Prod..

Showing NP-Card for Luffariolide J (NP0026065)

MOL for NP0026065 (Luffariolide J)

3D MOL for NP0026065 (Luffariolide J)

3D SDF for NP0026065 (Luffariolide J)

3D-SDF for NP0026065 (Luffariolide J)

PDB for NP0026065 (Luffariolide J)

3D PDB for NP0026065 (Luffariolide J)

SMILES for NP0026065 (Luffariolide J)

INCHI for NP0026065 (Luffariolide J)

Structure for NP0026065 (Luffariolide J)

3D Structure for NP0026065 (Luffariolide J)