NP-MRD: Showing NP-Card for (1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate (NP0206537)

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Record Information

Version

2.0

Created at

2022-09-05 02:49:05 UTC

Updated at

2022-09-05 02:49:06 UTC

NP-MRD ID

NP0206537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate

Description

Scupontin G belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Scupontin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204492D          

 43 48  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    1.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 31 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052204492D          

 43 48  0  0  1  0            999 V2000
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   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1517    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0206537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]1(O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@]2(C)[C@@H]3[C@@H](CCC2=C)O[C@@](O)(C[C@@]13C)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O9/c1-20-15-16-24-26-31(2,19-34(39,43-24)23-17-25(35)40-18-23)33(4,38)28(42-30(37)22-13-9-6-10-14-22)27(32(20,26)3)41-29(36)21-11-7-5-8-12-21/h5-14,17,24,26-28,38-39H,1,15-16,18-19H2,2-4H3/t24-,26-,27+,28+,31-,32+,33+,34+/m1/s1

> <INCHI_KEY>
RZWPWVLVPPZVMK-CCZGNDFLSA-N

> <FORMULA>
C34H36O9

> <MOLECULAR_WEIGHT>
588.653

> <EXACT_MASS>
588.235932739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.59914894576798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6R,7S,8R,9R,13S)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2,5-dihydrofuran-3-yl)-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-8-yl benzoate

> <JCHEM_LOGP>
5.059806934666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.91006417420639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.959521137524031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.445036525951063

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
155.1974

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6R,7S,8R,9R,13S)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.194  -1.447   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.184   0.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.859   1.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.384   1.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.454   2.545   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.651  -0.079   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.292  -0.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.150   5.156   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.873   3.904   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   15                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16                                                       
CONECT   16   15   17   18   41                                             
CONECT   17   16                                                            
CONECT   18   16    5   19                                                  
CONECT   19   18    2   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   21   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   31   16   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆O₉

Average Mass

588.6530 Da

Monoisotopic Mass

588.23593 Da

IUPAC Name

(1R,3S,5R,6R,7S,8R,9R,13S)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2,5-dihydrofuran-3-yl)-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-8-yl benzoate

Traditional Name

(1R,3S,5R,6R,7S,8R,9R,13S)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-8-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@]1(O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@]2(C)[C@@H]3[C@@H](CCC2=C)O[C@@](O)(C[C@@]13C)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C34H36O9/c1-20-15-16-24-26-31(2,19-34(39,43-24)23-17-25(35)40-18-23)33(4,38)28(42-30(37)22-13-9-6-10-14-22)27(32(20,26)3)41-29(36)21-11-7-5-8-12-21/h5-14,17,24,26-28,38-39H,1,15-16,18-19H2,2-4H3/t24-,26-,27+,28+,31-,32+,33+,34+/m1/s1

InChI Key

RZWPWVLVPPZVMK-CCZGNDFLSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Clerodane diterpenoid
Diterpenoid
Diterpene lactone
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Benzenoid
Oxane
2-furanone
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.06	ChemAxon
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	155.2 m³·mol⁻¹	ChemAxon
Polarizability	61.6 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050229

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101704368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate (NP0206537)

MOL for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

3D MOL for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

3D SDF for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

3D-SDF for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

PDB for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

3D PDB for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

SMILES for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

INCHI for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

Structure for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)

3D Structure for NP0206537 ((1r,3s,5r,6r,7s,8r,9r,13s)-7-(benzoyloxy)-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2h-furan-3-yl)-2-oxatricyclo[7.3.1.0⁵,¹³]tridecan-8-yl benzoate)