NP-MRD: Showing NP-Card for Tropolactone C (NP0006232)

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Record Information

Version

2.0

Created at

2020-12-09 03:15:41 UTC

Updated at

2021-07-15 16:54:12 UTC

NP-MRD ID

NP0006232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tropolactone C

Provided By

NPAtlas

Description

Methyl (1S,2S,8R,11S)-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0²,⁸.0¹³,¹⁹]Icosa-3,13,16,18-tetraene-16-carboxylate belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group. Tropolactone C is found in Aspergillus sp. Based on a literature review very few articles have been published on methyl (1S,2S,8R,11S)-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0²,⁸.0¹³,¹⁹]Icosa-3,13,16,18-tetraene-16-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 64 67  0  0  0  0            999 V2000
    7.7460    1.5925    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5722   -0.7605    1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376   -0.1106    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.2096    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118263D          

 64 67  0  0  0  0            999 V2000
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   -1.3556   -0.2581   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3201   -0.8534   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6670   -1.8965   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 13  5  1  0  0  0  0
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 32  9  1  0  0  0  0
 29 20  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
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 31 62  1  6  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C4=C([H])C(=C(C(=O)OC([H])([H])[H])C(=O)C(=C4O[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(OC1=O)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O6/c1-14-12-16-13-18-25(5)10-9-19(27)31-24(3,4)17(25)8-11-26(18,6)32-22(16)15(2)21(28)20(14)23(29)30-7/h9-10,12,17-18H,8,11,13H2,1-7H3/t17-,18-,25-,26-/m0/s1

> <INCHI_KEY>
IAPFNCDIAZGJJT-JZWJADFXSA-N

> <FORMULA>
C26H32O6

> <MOLECULAR_WEIGHT>
440.536

> <EXACT_MASS>
440.21988875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.75528549032993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,2S,8R,11S)-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-3,13,16,18-tetraene-16-carboxylate

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.1104400100000005

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.719934322876251

> <JCHEM_POLAR_SURFACE_AREA>
78.90000000000002

> <JCHEM_REFRACTIVITY>
123.22989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,8R,11S)-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-3,13,16,18-tetraene-16-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
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 13  5  1  0
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 31 62  1  6
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 32 64  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.746   1.593   0.698  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.380   1.364   0.418  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.847   0.130   0.716  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.572  -0.761   1.222  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.438  -0.111   0.429  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.583   0.210   1.483  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.214   0.854   2.664  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.222  -0.026   1.505  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.379  -0.452   0.468  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.683  -0.463  -0.870  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.931  -0.654  -1.455  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.865  -0.922  -2.894  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.167  -0.612  -0.828  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.105  -1.082  -1.490  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.649  -0.262  -1.774  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.560   0.181  -1.108  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.193   1.470  -0.434  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.542   0.446  -2.190  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.959   0.296  -1.737  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.106   0.190  -0.235  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.517   0.377   0.080  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.932   1.724  -0.551  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.489  -0.620  -0.511  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.860   0.519   1.438  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.157   0.263   2.605  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.515   0.903   3.603  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.052  -0.697   2.698  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.345  -1.187   1.706  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.363  -0.999   0.232  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.973  -2.307  -0.290  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.920  -0.936  -0.183  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.066  -0.921   0.964  0.00  0.00           C+0
HETATM   33  H   UNK     0       7.857   2.458   1.392  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.292   1.907  -0.235  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.275   0.719   1.083  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.490   1.452   3.242  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.729   0.114   3.306  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.978   1.560   2.278  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.752   0.141   2.444  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.352  -1.916  -3.027  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.288  -0.195  -3.468  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.896  -1.065  -3.281  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.795   2.340  -0.813  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.869   1.798  -0.648  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.258   1.461   0.658  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.356  -0.258  -3.042  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.311   1.458  -2.614  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.466  -0.481  -2.304  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.470   1.258  -2.037  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.567   1.087   0.181  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.745   2.215   0.065  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.098   2.440  -0.516  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.400   1.586  -1.535  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.320  -0.853  -1.563  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.498  -0.105  -0.483  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.637  -1.510   0.130  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.837  -1.001   3.719  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.587  -1.885   2.027  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.640  -2.780   0.461  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.099  -3.019  -0.354  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.379  -2.236  -1.290  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.667  -1.897  -0.732  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.300  -0.323   1.821  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.288  -1.980   1.305  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   36   37   38                                             
CONECT    8    6    9   39                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   40   41   42                                             
CONECT   13   11   14    5                                                  
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18   31                                             
CONECT   17   16   43   44   45                                             
CONECT   18   16   19   46   47                                             
CONECT   19   18   20   48   49                                             
CONECT   20   19   21   29   50                                             
CONECT   21   20   22   23   24                                             
CONECT   22   21   51   52   53                                             
CONECT   23   21   54   55   56                                             
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   57                                                  
CONECT   28   27   29   58                                                  
CONECT   29   28   30   31   20                                             
CONECT   30   29   59   60   61                                             
CONECT   31   29   32   16   62                                             
CONECT   32   31    9   63   64                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

RDKit          3D

64 67  0  0  0  0  0  0  0  0999 V2000
    7.7460    1.5925    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    1.3644    0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    0.1297    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -0.7605    1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376   -0.1106    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.2096    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    0.8539    2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -0.0258    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -0.4522    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -0.4625   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -0.6535   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.9218   -2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -0.6121   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -1.0821   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -0.2617   -1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.1808   -1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1934    1.4701   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.4457   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    0.2961   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    0.1899   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5172    0.3771    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9316    1.7244   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -0.6202   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    0.5190    1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    0.2632    2.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.9032    3.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.6965    2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -1.1872    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -0.9992    0.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9727   -2.3068   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -0.9363   -0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0657   -0.9211    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571    2.4579    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    1.9067   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    0.7189    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    1.4521    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    0.1136    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.5601    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.1407    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.9161   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.1949   -3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -1.0648   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952    2.3402   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.7978   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    1.4609    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -0.2581   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.4578   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -0.4811   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    1.2584   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    1.0871    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.2146    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    2.4403   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.5861   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201   -0.8534   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977   -0.1052   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.5095    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -1.0007    3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.8847    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -2.7798    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -3.0189   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.2364   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.8965   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -0.3230    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -1.9795    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 13  5  1  0
 31 16  1  0
 32  9  1  0
 29 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 27 57  1  0
 28 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  6
 32 63  1  0
 32 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1S,2S,8R,11S)-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0,.0,]icosa-3,13,16,18-tetraene-16-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₂O₆

Average Mass

440.5360 Da

Monoisotopic Mass

440.21989 Da

IUPAC Name

methyl (1S,2S,8R,11S)-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-3,13,16,18-tetraene-16-carboxylate

Traditional Name

methyl (1S,2S,8R,11S)-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-3,13,16,18-tetraene-16-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C=C2C[C@@H]3[C@](C)(CC[C@@H]4[C@]3(C)C=CC(=O)OC4(C)C)OC2=C(C)C1=O

InChI Identifier

InChI=1S/C26H32O6/c1-14-12-16-13-18-25(5)10-9-19(27)31-24(3,4)17(25)8-11-26(18,6)32-22(16)15(2)21(28)20(14)23(29)30-7/h9-10,12,17-18H,8,11,13H2,1-7H3/t17-,18-,25-,26-/m0/s1

InChI Key

IAPFNCDIAZGJJT-JZWJADFXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp.	NPAtlas	16500687

Species Where Detected

Species Name	Source	Reference
Aspergillus sp. CNK-371	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Hydrocarbon derivatives

Class

Tropones

Sub Class

Not Available

Direct Parent

Tropones

Alternative Parents

Substituents

Tropone
Alkyl aryl ether
Dicarboxylic acid or derivatives
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Cyclic ketone
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.84	ALOGPS
logP	4.11	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	123.23 m³·mol⁻¹	ChemAxon
Polarizability	48.76 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA016728

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10481560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16088005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tropolactone C (NP0006232)

MOL for NP0006232 (Tropolactone C)

3D MOL for NP0006232 (Tropolactone C)

3D SDF for NP0006232 (Tropolactone C)

3D-SDF for NP0006232 (Tropolactone C)

PDB for NP0006232 (Tropolactone C)

3D PDB for NP0006232 (Tropolactone C)

SMILES for NP0006232 (Tropolactone C)

INCHI for NP0006232 (Tropolactone C)

Structure for NP0006232 (Tropolactone C)

3D Structure for NP0006232 (Tropolactone C)