NP-MRD: Showing NP-Card for gelomulide M (NP0025253)

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Record Information

Version

2.0

Created at

2021-06-19 17:25:33 UTC

Updated at

2021-06-29 23:50:05 UTC

NP-MRD ID

NP0025253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gelomulide M

Provided By

JEOL Database JEOL Logo

Description

Gelomulide M is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. gelomulide M is found in Gelonium aequoreum. gelomulide M was first documented in 2008 (Lee, C.-L., et al.). Based on a literature review very few articles have been published on gelomulide M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119253D          

 61 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119253D          

 61 65  0  0  0  0            999 V2000
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    1.1513    2.3530   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.4669    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.4257   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    0.4230   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.3146   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    2.9480   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    2.3836    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.1812   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.3111    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -1.7344    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9724    0.8349    5.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9487   -1.8097   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -2.6225   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3850   -1.4324   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751   -2.0028   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969   -0.3687   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    0.3833   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 38  1  1  0  0  0
 28 29  1  0  0  0  0
 21 20  1  0  0  0  0
 13 12  1  0  0  0  0
 18 19  1  6  0  0  0
 22 28  1  0  0  0  0
 12 11  2  0  0  0  0
 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
 18  7  1  0  0  0  0
 28 26  2  0  0  0  0
 26 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 31 29  1  0  0  0  0
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 29 30  1  0  0  0  0
  2  3  2  0  0  0  0
 20 54  1  1  0  0  0
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  8  9  1  6  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
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  8 10  1  0  0  0  0
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  4  2  1  0  0  0  0
 14 15  1  0  0  0  0
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  2  1  1  0  0  0  0
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  5  4  1  0  0  0  0
  1 32  1  0  0  0  0
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 10 44  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]34O[C@]3([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]4([H])[C@]2(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(22(4,5)8-7-17(23)28-12(2)25)10-18(29-13(3)26)24(16)20(19)31-24/h7-8,14-18,20H,9-10H2,1-6H3/t14-,15-,16+,17-,18+,20-,23-,24-/m1/s1

> <INCHI_KEY>
ZHVJRNZAMURVAT-UGFIOAGRSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.379124635634994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,8R,10S,11R,12R,16R,18S)-12-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadeca-4,13-dien-18-yl acetate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.3574559883333346

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.044071666670936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.277982745235021

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
109.566

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,8R,10S,11R,12R,16R,18S)-12-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadeca-4,13-dien-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
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    3.3921    0.4989   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    2.1462   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734   -0.2576    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.0615    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -1.1021    1.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4983    2.3836    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.1812   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.3111    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -1.7344    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -2.1426    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -0.4372    6.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.5421    4.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.8349    5.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -1.3902   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -1.8097   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -2.6225   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    0.3072    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4815   -2.6667   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850   -1.4324   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751   -2.0028   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969   -0.3687   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    0.3833   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 38  1  1
 28 29  1  0
 21 20  1  0
 13 12  1  0
 18 19  1  6
 22 28  1  0
 12 11  2  0
 11  8  1  0
  8  7  1  0
 18  7  1  0
 28 26  2  0
 26 24  1  0
 24 23  1  0
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 24 25  2  0
 31 29  1  0
 26 27  1  0
 18 13  1  0
 31 30  1  1
 29 30  1  0
  2  3  2  0
 20 54  1  1
  7  6  1  0
  8  9  1  6
  6  5  1  0
 13 14  1  0
  5 31  1  0
  8 10  1  0
 31 20  1  0
 22 57  1  6
  4  2  1  0
 14 15  1  0
 20 18  1  0
 15 17  2  0
  2  1  1  0
 15 16  1  0
  5  4  1  0
  1 32  1  0
  1 33  1  0
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 21 55  1  0
 21 56  1  0
 13 47  1  1
 12 46  1  0
 11 45  1  0
  6 36  1  0
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  5 35  1  6
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 27 58  1  0
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 10 42  1  0
 10 43  1  0
 10 44  1  0
 16 48  1  0
 16 49  1  0
 16 50  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      -0.691   4.996   0.976  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.694   4.049  -0.184  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.666   4.391  -1.357  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.715   2.767   0.265  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.751   1.740  -0.749  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.671   1.424  -1.197  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.496   0.794  -0.057  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.046   0.761  -0.364  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.392   0.499  -1.846  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.146  -0.006  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.773  -0.258   0.492  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.180  -1.062   1.385  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.699  -1.102   1.633  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.455  -0.280   2.790  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.444  -0.913   3.993  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.184   0.078   5.085  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.614  -2.110   4.173  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.860  -0.573   0.411  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.933  -1.645  -0.702  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.649  -0.318   0.852  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.423  -1.606   1.269  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.163  -2.289   0.116  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.939  -3.395   0.569  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.216  -3.251   0.116  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.107  -4.069   0.246  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.358  -1.936  -0.522  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.671  -1.405  -0.947  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.150  -1.372  -0.491  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.750  -0.001  -0.760  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.744   0.915   0.334  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.440   0.525  -0.161  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.215   4.852   1.569  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.707   6.025   0.604  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.583   4.836   1.588  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.332   2.092  -1.611  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.639   0.759  -2.067  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.151   2.353  -1.524  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.388   1.467   0.809  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.956  -0.426  -2.229  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.477   0.423  -1.991  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.050   1.315  -2.492  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.180   2.948  -0.591  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.498   2.384   1.055  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.722   2.181  -0.202  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.857  -0.311   0.391  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.789  -1.734   1.986  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.412  -2.143   1.827  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.185  -0.437   6.050  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.206   0.542   4.938  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.972   0.835   5.094  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.308  -1.390  -1.563  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.949  -1.810  -1.064  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.614  -2.623  -0.328  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.609   0.307   1.755  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.774  -2.328   1.775  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.162  -1.328   2.036  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.482  -2.667  -0.648  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.385  -1.432  -0.117  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.075  -2.003  -1.770  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.597  -0.369  -1.290  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.047   0.383  -1.730  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    4    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   31    4   35                                             
CONECT    6    7    5   36   37                                             
CONECT    7   38    8   18    6                                             
CONECT    8   11    7    9   10                                             
CONECT    9    8   39   40   41                                             
CONECT   10    8   42   43   44                                             
CONECT   11   12    8   45                                                  
CONECT   12   13   11   46                                                  
CONECT   13   12   18   14   47                                             
CONECT   14   13   15                                                       
CONECT   15   14   17   16                                                  
CONECT   16   15   48   49   50                                             
CONECT   17   15                                                            
CONECT   18   19    7   13   20                                             
CONECT   19   18   51   52   53                                             
CONECT   20   21   54   31   18                                             
CONECT   21   20   22   55   56                                             
CONECT   22   28   23   21   57                                             
CONECT   23   24   22                                                       
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   28   24   27                                                  
CONECT   27   26   58   59   60                                             
CONECT   28   29   22   26                                                  
CONECT   29   28   31   30   61                                             
CONECT   30   31   29                                                       
CONECT   31   29   30    5   20                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   29                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

RDKit          3D

61 65  0  0  0  0  0  0  0  0999 V2000
   -0.6914    4.9963    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    4.0489   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6714    1.4241   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1801   -1.0615    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -1.1021    1.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4551   -0.2803    2.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1072   -4.0695    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -1.9356   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -1.4054   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -1.3717   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.0009   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7445    0.9153    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    0.5250   -0.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2147    4.8520    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    6.0248    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    4.8358    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.0922   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.7586   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.3530   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.4669    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.4257   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    0.4230   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.3146   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    2.9480   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    2.3836    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.1812   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.3111    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -1.7344    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -2.1426    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -0.4372    6.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.5421    4.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.8349    5.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -1.3902   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -1.8097   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -2.6225   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    0.3072    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -2.3280    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -1.3277    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -2.6667   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850   -1.4324   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751   -2.0028   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969   -0.3687   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    0.3833   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 38  1  1
 28 29  1  0
 21 20  1  0
 13 12  1  0
 18 19  1  6
 22 28  1  0
 12 11  2  0
 11  8  1  0
  8  7  1  0
 18  7  1  0
 28 26  2  0
 26 24  1  0
 24 23  1  0
 23 22  1  0
 21 22  1  0
 24 25  2  0
 31 29  1  0
 26 27  1  0
 18 13  1  0
 31 30  1  1
 29 30  1  0
  2  3  2  0
 20 54  1  1
  7  6  1  0
  8  9  1  6
  6  5  1  0
 13 14  1  0
  5 31  1  0
  8 10  1  0
 31 20  1  0
 22 57  1  6
  4  2  1  0
 14 15  1  0
 20 18  1  0
 15 17  2  0
  2  1  1  0
 15 16  1  0
  5  4  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 21 55  1  0
 21 56  1  0
 13 47  1  1
 12 46  1  0
 11 45  1  0
  6 36  1  0
  6 37  1  0
  5 35  1  6
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 19 51  1  0
 19 52  1  0
 19 53  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
M  END

View in JSmol

Synonyms

Value	Source
1beta,7beta-Diacetoxy-8beta,14beta-epoxy-ent-abieta-2(3),13(15)-diene-16,12-olide	ChEBI
1b,7b-Diacetoxy-8b,14b-epoxy-ent-abieta-2(3),13(15)-diene-16,12-olide	Generator
1Β,7β-diacetoxy-8β,14β-epoxy-ent-abieta-2(3),13(15)-diene-16,12-olide	Generator

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

(1R,3R,8R,10S,11R,12R,16R,18S)-12-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadeca-4,13-dien-18-yl acetate

Traditional Name

(1R,3R,8R,10S,11R,12R,16R,18S)-12-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadeca-4,13-dien-18-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]34O[C@]3([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]4([H])[C@]2(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H30O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(22(4,5)8-7-17(23)28-12(2)25)10-18(29-13(3)26)24(16)20(19)31-24/h7-8,14-18,20H,9-10H2,1-6H3/t14-,15-,16+,17-,18+,20-,23-,24-/m1/s1

InChI Key

ZHVJRNZAMURVAT-UGFIOAGRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Gelonium aequoreum	KNApSAcK Database	22123792
Suregada aequorea	JEOL database	Lee, C.-L., et al, Phytochem. 69, 276 (2008)

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	2.85	ALOGPS
logP	2.36	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.57 m³·mol⁻¹	ChemAxon
Polarizability	45.38 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033861

Chemspider ID

28532998

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

Not Available

ChEBI ID

65956

Good Scents ID

Not Available

References

General References

Lee, C.-L., et al. (2008). Lee, C.-L., et al, Phytochem. 69, 276 (2008). Phytochem..

Showing NP-Card for gelomulide M (NP0025253)

MOL for NP0025253 (gelomulide M)

3D MOL for NP0025253 (gelomulide M)

3D SDF for NP0025253 (gelomulide M)

3D-SDF for NP0025253 (gelomulide M)

PDB for NP0025253 (gelomulide M)

3D PDB for NP0025253 (gelomulide M)

SMILES for NP0025253 (gelomulide M)

INCHI for NP0025253 (gelomulide M)

Structure for NP0025253 (gelomulide M)

3D Structure for NP0025253 (gelomulide M)