NP-MRD: Showing NP-Card for brevenal acetal (NP0027930)

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Record Information

Version

2.0

Created at

2021-06-19 19:57:10 UTC

Updated at

2021-06-29 23:54:23 UTC

NP-MRD ID

NP0027930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brevenal acetal

Provided By

JEOL Database JEOL Logo

Description

brevenal acetal is found in Karenia brevis. brevenal acetal was first documented in 2005 (Bourdelais, A. J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121573D          

116120  0  0  0  0            999 V2000
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M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192121573D          

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M  END
> <DATABASE_ID>
NP0027930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C(=C(/[H])C([H])(OC([H])([H])[H])OC([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]2([H])C([H])([H])[C@@]3([H])O[C@@]4([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])C([H])([H])C([H])([H])[C@]3(O[C@@]12[H])C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30+,31+,32-,33-,34+,35-,36-,38+,39-,40-,41-/m1/s1

> <INCHI_KEY>
HRNWVGKQBDQUKC-UGDWZRPSSA-N

> <FORMULA>
C41H66O9

> <MOLECULAR_WEIGHT>
702.97

> <EXACT_MASS>
702.470683705

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
79.02884225970848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5R,7R,8S,10R,12R,13S,15R,18R,20S,21R,24S)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3Z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0^{3,13}.0^{5,10}.0^{18,24}]pentacosane-12,21-diol

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.972619220666669

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.335921891112328

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.733204854323194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2136923388149254

> <JCHEM_POLAR_SURFACE_AREA>
105.07000000000002

> <JCHEM_REFRACTIVITY>
196.83459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5R,7R,8S,10R,12R,13S,15R,18R,20S,21R,24S)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3Z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0^{3,13}.0^{5,10}.0^{18,24}]pentacosane-12,21-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
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    3.4689   -0.8273   -3.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2963   -1.7102   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.9295   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6222   -2.3451    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -1.1991    2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -1.8358    3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -0.5505    3.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    3.4373   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.041   3.729  -2.035  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.966   3.182  -1.237  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.107   3.542   0.152  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.999   3.041   1.021  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.059   1.998   0.787  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.956   0.821   1.769  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.779  -0.130   1.471  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.046  -0.779   0.224  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.917  -0.821  -0.661  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.515  -0.942  -2.073  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.994  -2.046  -2.992  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.502  -1.979  -3.387  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.344  -2.868  -4.641  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.224  -0.612  -3.719  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.141  -0.307  -4.072  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.176   1.225  -4.193  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.214   1.608  -5.199  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.516   1.834  -4.587  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.645   1.721  -3.538  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.686   2.810  -3.889  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.075   2.006  -2.249  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.955   1.905  -1.121  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.137   2.293   0.127  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.913   1.406   0.384  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.259   1.738   1.703  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.510   1.176   2.908  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.592   0.124   3.062  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.751   1.552   4.134  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.254   2.677   4.006  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.941   0.912   5.312  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.230   1.089   6.624  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.154   1.610   7.576  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.228   3.028   7.546  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.175  -0.224   7.018  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.029  -0.200   8.150  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.621   0.513  -1.029  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.679   0.448   0.077  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.257   0.119  -2.368  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.312   0.322  -3.558  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.469  -0.827  -3.676  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.179  -0.820  -3.067  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.895  -2.269  -2.656  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.434  -2.456  -2.246  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.296  -1.710  -1.031  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.913  -1.930  -0.297  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.496  -1.940   1.185  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.622  -2.345   2.137  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.562  -1.199   2.578  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.873  -1.836   3.067  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.993  -0.551   3.726  0.00  0.00           O+0
HETATM   51  H   UNK     0      -0.972   3.437  -3.079  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.332   4.471  -1.682  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.641   2.445  -1.660  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.423   4.306   0.519  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.983   3.449   2.031  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.065   1.628  -0.241  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.030   2.486   0.941  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.899   0.265   1.688  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.885   1.204   2.794  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.877   0.491   1.407  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.399   0.147  -0.633  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.398   0.026  -2.579  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.604  -1.076  -1.998  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.237  -3.033  -2.580  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.596  -1.959  -3.909  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.675  -2.873  -5.038  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.626  -3.905  -4.429  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.974  -2.498  -5.459  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.330  -0.727  -5.068  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.815   1.673  -3.261  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.590   1.097  -4.975  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.320   2.899  -4.780  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.847   1.432  -5.553  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.031   2.709  -4.924  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.569   2.775  -3.245  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.256   3.811  -3.762  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.734   2.669  -1.226  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.779   3.323  -0.007  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.790   2.310   1.007  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.173   1.555  -0.411  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.163   0.343   0.347  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.491   2.500   1.597  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.154  -0.840   3.343  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.320   0.427   3.824  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.171  -0.049   2.153  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.218   3.573   3.589  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.085   2.373   3.362  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.686   2.992   4.958  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.679   0.119   5.391  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.665   1.716   6.553  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.589   3.382   6.576  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.252   3.469   7.770  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.936   3.349   8.315  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.519   0.234   9.016  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.944   0.360   7.932  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.305  -1.230   8.394  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.867  -0.246  -0.803  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.238   0.593   1.066  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.450   1.212  -0.067  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.172  -0.531   0.083  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.166   0.714  -2.524  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.575  -0.930  -2.321  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.935   0.265  -4.460  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.154  -0.220  -2.156  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.558  -2.524  -1.818  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.172  -2.958  -3.462  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.266  -3.518  -2.025  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.328  -2.921  -0.516  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.317  -2.672   1.292  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.051  -0.983   1.472  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.161  -2.779   3.034  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.199  -3.151   1.666  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.439  -2.281   2.243  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.668  -2.621   3.805  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.509  -1.109   3.583  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.053  -0.371   3.543  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    3    1   53                                                  
CONECT    3    4    2   54                                                  
CONECT    4    5    3   55                                                  
CONECT    5    6    4   56   57                                             
CONECT    6    7    5   58   59                                             
CONECT    7    8   48    6   60                                             
CONECT    8    7    9                                                       
CONECT    9   10   45    8   61                                             
CONECT   10   11    9   62   63                                             
CONECT   11   12   10   64   65                                             
CONECT   12   14   43   11   13                                             
CONECT   13   12   66   67   68                                             
CONECT   14   15   12                                                       
CONECT   15   14   16   41   69                                             
CONECT   16   17   18   15   70                                             
CONECT   17   16   71                                                       
CONECT   18   19   16   72   73                                             
CONECT   19   39   18   21   20                                             
CONECT   20   19   74   75   76                                             
CONECT   21   22   19                                                       
CONECT   22   36   23   21   77                                             
CONECT   23   22   24   78   79                                             
CONECT   24   23   25   80   81                                             
CONECT   25   24   26   82                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   83   84   85                                             
CONECT   28   26   30   29                                                  
CONECT   29   28   86   87   88                                             
CONECT   30   28   31   89                                                  
CONECT   31   30   32   34   90                                             
CONECT   32   31   33                                                       
CONECT   33   32   91   92   93                                             
CONECT   34   31   35                                                       
CONECT   35   34   94   95   96                                             
CONECT   36   22   38   37   97                                             
CONECT   37   36   98   99  100                                             
CONECT   38   36   39  101  102                                             
CONECT   39   19   40   38  103                                             
CONECT   40   39   41                                                       
CONECT   41   42   40   15  104                                             
CONECT   42   41   43  105  106                                             
CONECT   43   42   12   44  107                                             
CONECT   44   43   45                                                       
CONECT   45   44    9   46  108                                             
CONECT   46   45   47  109  110                                             
CONECT   47   48   46  111  112                                             
CONECT   48   47    7   50   49                                             
CONECT   49   48  113  114  115                                             
CONECT   50   48  116                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  240    0
END

RDKit          3D

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₆O₉

Average Mass

702.9700 Da

Monoisotopic Mass

702.47068 Da

IUPAC Name

(1R,3R,5R,7R,8S,10R,12R,13S,15R,18R,20S,21R,24S)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3Z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0^{3,13}.0^{5,10}.0^{18,24}]pentacosane-12,21-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C(=C(/[H])C([H])(OC([H])([H])[H])OC([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]2([H])C([H])([H])[C@@]3([H])O[C@@]4([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])C([H])([H])C([H])([H])[C@]3(O[C@@]12[H])C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30+,31+,32-,33-,34+,35-,36-,38+,39-,40-,41-/m1/s1

InChI Key

HRNWVGKQBDQUKC-UGDWZRPSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Karenia brevis	JEOL database	Bourdelais, A. J., et al, J. Nat. Prod. 68, 2 (2005)

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	5.23	ALOGPS
logP	5.97	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	196.83 m³·mol⁻¹	ChemAxon
Polarizability	79.03 Å³	ChemAxon
Number of Rings	5	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

Bourdelais, A. J., et al. (2005). Bourdelais, A. J., et al, J. Nat. Prod. 68, 2 (2005). J. Nat. Prod..

Showing NP-Card for brevenal acetal (NP0027930)

MOL for NP0027930 (brevenal acetal)

3D MOL for NP0027930 (brevenal acetal)

3D SDF for NP0027930 (brevenal acetal)

3D-SDF for NP0027930 (brevenal acetal)

PDB for NP0027930 (brevenal acetal)

3D PDB for NP0027930 (brevenal acetal)

SMILES for NP0027930 (brevenal acetal)

INCHI for NP0027930 (brevenal acetal)

Structure for NP0027930 (brevenal acetal)

3D Structure for NP0027930 (brevenal acetal)