NP-MRD: Showing NP-Card for (1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione (NP0311520)

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Record Information

Version

2.0

Created at

2022-09-11 07:34:10 UTC

Updated at

2022-09-11 07:34:10 UTC

NP-MRD ID

NP0311520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

Description

Hyphenrone A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione is found in Hypericum henryi. (1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione was first documented in 2015 (PMID: 25871261). Based on a literature review very few articles have been published on Hyphenrone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209342D          

 40 41  0  0  1  0            999 V2000
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    6.2944   -0.2711    0.0000 C   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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 39 40  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112209342D          

 40 41  0  0  1  0            999 V2000
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    4.3717    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    2.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    3.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8002    2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    0.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -0.3353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8002   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -0.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3717   -0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0311520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)[C@@H]1C(=O)[C@]2(CC=C(C)C)OC(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O5/c1-22(2)13-12-18-33(11)27(15-14-23(3)4)21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(37)28(33)29(36)26(9)10/h13-14,16-17,26-28H,12,15,18-21H2,1-11H3/t27-,28+,33+,34+,35-/m0/s1

> <INCHI_KEY>
ZLVGNSIYXMAPTF-WOMYUEOPSA-N

> <FORMULA>
C35H52O5

> <MOLECULAR_WEIGHT>
552.796

> <EXACT_MASS>
552.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.14663473332928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

> <JCHEM_LOGP>
9.947836635666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.800258764605074

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065957743324328

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
165.44150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      12.985   0.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.750  -0.506   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.928  -2.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.336   0.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.157   1.633   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.743   2.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.507   1.324   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.743   0.404   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.981   2.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.160   3.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.893   5.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.073   6.267   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.520   5.741   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.805   7.784   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.647   3.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.130   3.273   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.360   4.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.130   5.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.670   5.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.440   7.275   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.440   4.607   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.141   2.094   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.693   2.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.141   0.554   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.130  -0.626   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.360  -1.960   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.820  -1.960   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.050  -3.293   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.490  -3.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.820  -4.627   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.647  -0.893   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.914  -2.410   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.981  -0.123   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.160  -1.113   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.608  -0.587   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.893  -2.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.073  -3.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.446  -3.157   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.643   1.324   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.103   1.324   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   33                                             
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16                                                       
CONECT   16   15   17   22   39                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31   39                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    7   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   25   16   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₅

Average Mass

552.7960 Da

Monoisotopic Mass

552.38147 Da

IUPAC Name

(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

Traditional Name

(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)[C@@H]1C(=O)[C@]2(CC=C(C)C)OC(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O

InChI Identifier

InChI=1S/C35H52O5/c1-22(2)13-12-18-33(11)27(15-14-23(3)4)21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(37)28(33)29(36)26(9)10/h13-14,16-17,26-28H,12,15,18-21H2,1-11H3/t27-,28+,33+,34+,35-/m0/s1

InChI Key

ZLVGNSIYXMAPTF-WOMYUEOPSA-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

Species Name	Source	Reference
Hypericum henryi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Bicyclic monoterpenoid
Monoterpenoid
1,3-diketone
Alpha-acyloxy ketone
3-furanone
Gamma butyrolactone
1,3-dicarbonyl compound
Oxolane
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	9.95	ChemAxon
pKa (Strongest Acidic)	11.8	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.44 m³·mol⁻¹	ChemAxon
Polarizability	64.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

34485462

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102129926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang XW, Li MM, Liu X, Ferreira D, Ding Y, Zhang JJ, Liao Y, Qin HB, Xu G: Polycyclic Polyprenylated Acylphloroglucinol Congeners Possessing Diverse Structures from Hypericum henryi. J Nat Prod. 2015 Apr 24;78(4):885-95. doi: 10.1021/acs.jnatprod.5b00057. Epub 2015 Apr 14. [PubMed:25871261 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione (NP0311520)

MOL for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

3D MOL for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

3D SDF for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

3D-SDF for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

PDB for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

3D PDB for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

SMILES for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

INCHI for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

Structure for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)

3D Structure for NP0311520 ((1r,3s,4r,5r,7s)-4-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione)