NP-MRD: Showing NP-Card for 7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8 (NP0025967)

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Record Information

Version

2.0

Created at

2021-06-19 17:57:03 UTC

Updated at

2021-06-29 23:51:13 UTC

NP-MRD ID

NP0025967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8

Provided By

JEOL Database JEOL Logo

Description

7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8 is found in Clavularia viridis. 7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8 was first documented in 2001 (Watanabe, K., et al.). Based on a literature review very few articles have been published on 7-acetoxy-7,8-dihydrobromovulone i.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192119573D          

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     RDKit          3D

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  Mrv1652306192119573D          

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    4.0964   -2.7974   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7577   -4.5396   -4.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
 18 19  2  0  0  0  0
  3  2  1  0  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 11  2  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 23 25  1  0  0  0  0
 11  9  1  0  0  0  0
 25 26  1  0  0  0  0
  9  8  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
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  8  7  1  0  0  0  0
  9 10  1  1  0  0  0
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  7  6  2  0  0  0  0
 17 27  1  0  0  0  0
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 29 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])=C(Br)C(=O)[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1

> <INCHI_KEY>
KJIAAYSMTGAUFU-WAALSUGPSA-N

> <FORMULA>
C23H33BrO6

> <MOLECULAR_WEIGHT>
485.415

> <EXACT_MASS>
484.146052

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.07589398987358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (5Z,7S)-7-(acetyloxy)-7-[(1R,2S)-4-bromo-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.669145850666666

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.405471114011092

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.686899279688877

> <JCHEM_PKA_STRONGEST_BASIC>
-3.362593024342625

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
121.83989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5Z,7S)-7-(acetyloxy)-7-[(1R,2S)-4-bromo-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 29 62  1  0
 29 63  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      -0.344   2.720   5.343  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.472   2.198   4.468  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.261   2.570   3.001  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.387   2.024   2.122  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.144   2.345   0.644  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.257   1.813  -0.216  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.160   1.053  -1.319  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.908   0.564  -2.007  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.698  -0.972  -1.982  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.513  -1.438  -0.654  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.851  -1.761  -2.527  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.523  -2.662  -3.451  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -3.600  -3.858  -4.317  0.00  0.00          Br+0
HETATM   14  C   UNK     0      -1.069  -2.534  -3.660  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.440  -3.244  -4.434  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.494  -1.374  -2.876  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.798  -1.775  -2.150  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.421  -0.620  -1.396  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.643  -0.513  -0.075  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.262  -1.498   0.996  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.400  -0.818   2.066  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.281  -1.819   2.993  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.468  -2.462   2.316  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.465  -1.851   1.949  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.259  -3.797   2.159  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.301  -4.473   1.456  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.786  -2.108  -3.153  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.386  -3.324  -3.036  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.303  -3.549  -4.200  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.227  -4.123  -2.124  0.00  0.00           O+0
HETATM   31  H   UNK     0      -0.277   3.811   5.286  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.618   2.299   5.034  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.516   2.444   6.388  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.424   2.609   4.823  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.531   1.108   4.572  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.298   2.175   2.658  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.214   3.661   2.901  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.467   0.939   2.256  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.343   2.455   2.446  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.097   3.432   0.511  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.173   1.942   0.345  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.259   2.100   0.104  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.095   0.788  -1.814  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.027   1.049  -1.576  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.965   0.909  -3.048  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.221  -1.083  -0.078  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.859  -1.653  -2.148  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.288  -0.602  -3.631  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.599  -2.633  -1.503  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.765   0.201  -2.025  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.148   0.385   0.280  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.735  -2.360   0.580  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.176  -1.886   1.460  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.356  -0.183   1.590  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.036  -0.156   2.666  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.427  -2.581   3.336  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.660  -1.314   3.888  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.028  -5.528   1.376  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.409  -4.066   0.445  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.245  -4.399   2.006  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.096  -2.797  -4.197  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.735  -3.505  -5.133  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.758  -4.540  -4.118  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   34   35                                             
CONECT    3    4    2   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    6    4   40   41                                             
CONECT    6    7    5   42                                                  
CONECT    7    8    6   43                                                  
CONECT    8    9    7   44   45                                             
CONECT    9   11    8   16   10                                             
CONECT   10    9   46                                                       
CONECT   11   12    9   47                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   16   12   15                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17   48                                             
CONECT   17   16   27   18   49                                             
CONECT   18   19   17   50                                                  
CONECT   19   18   20   51                                                  
CONECT   20   19   21   52   53                                             
CONECT   21   22   20   54   55                                             
CONECT   22   21   23   56   57                                             
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   58   59   60                                             
CONECT   27   17   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   61   62   63                                             
CONECT   30   28                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END

RDKit          3D

63 63  0  0  0  0  0  0  0  0999 V2000
   -0.3442    2.7201    5.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    2.1978    4.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    2.5702    3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    2.0237    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    2.3447    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    1.8129   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    1.0533   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.5638   -2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -0.9719   -1.9816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5125   -1.4378   -0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -1.7611   -2.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.6615   -3.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -3.8584   -4.3166 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -2.5342   -3.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -3.2443   -4.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -1.3741   -2.8756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7982   -1.7746   -2.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4211   -0.6202   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -0.5126   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.4981    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.8177    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.8191    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -2.4625    2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -1.8510    1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -3.7972    2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -4.4727    1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.1084   -3.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -3.3244   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -3.5485   -4.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -4.1230   -2.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    3.8112    5.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    2.2991    5.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    2.4439    6.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.6092    4.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    1.1082    4.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    2.1751    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    3.6614    2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.9385    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    2.4555    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    3.4321    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    1.9420    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    2.1002    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.7881   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    1.0489   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.9086   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -1.0835   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -1.6532   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.6018   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -2.6331   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.2014   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.3854    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.3600    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -1.8862    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.1830    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.1555    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -2.5814    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.3138    3.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -5.5283    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -4.0660    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -4.3994    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -2.7974   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -3.5049   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -4.5396   -4.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
  4  3  1  0
 18 19  2  0
  3  2  1  0
 14 12  1  0
  2  1  1  0
 19 20  1  0
 21 22  1  0
 12 11  2  0
 22 23  1  0
 20 21  1  0
 23 25  1  0
 11  9  1  0
 25 26  1  0
  9  8  1  0
 14 15  2  0
  9 16  1  0
 12 13  1  0
  8  7  1  0
  9 10  1  1
 16 17  1  0
 16 48  1  6
  7  6  2  0
 17 27  1  0
 27 28  1  0
  6  5  1  0
 28 29  1  0
 17 18  1  0
 28 30  2  0
  5  4  1  0
 23 24  2  0
 11 47  1  0
 17 49  1  1
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
  8 44  1  0
  8 45  1  0
  7 43  1  0
  6 42  1  0
  5 40  1  0
  5 41  1  0
  4 38  1  0
  4 39  1  0
  3 36  1  0
  3 37  1  0
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 22 56  1  0
 22 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 10 46  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃BrO₆

Average Mass

485.4150 Da

Monoisotopic Mass

484.14605 Da

IUPAC Name

methyl (5Z,7S)-7-(acetyloxy)-7-[(1R,2S)-4-bromo-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

Traditional Name

methyl (5Z,7S)-7-(acetyloxy)-7-[(1R,2S)-4-bromo-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])=C(Br)C(=O)[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1

InChI Key

KJIAAYSMTGAUFU-WAALSUGPSA-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
Clavularia viridis	JEOL database	Watanabe, K., et al, J. Nat. Prod. 64, 1421 (2001)

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	4.63	ALOGPS
logP	4.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	121.84 m³·mol⁻¹	ChemAxon
Polarizability	48.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9104248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

Watanabe, K., et al. (2001). Watanabe, K., et al, J. Nat. Prod. 64, 1421 (2001). J. Nat. Prod..

Showing NP-Card for 7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8 (NP0025967)

MOL for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

3D MOL for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

3D SDF for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

3D-SDF for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

PDB for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

3D PDB for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

SMILES for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

INCHI for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

Structure for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)

3D Structure for NP0025967 (7-acetoxy-7,8-dihydrobromodovulone I. Bromopunaglandin 8)