NP-MRD: Showing NP-Card for [(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate (NP0183973)

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Record Information

Version

2.0

Created at

2022-09-03 22:59:11 UTC

Updated at

2022-09-03 22:59:11 UTC

NP-MRD ID

NP0183973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate

Description

[(1AR,2S,2aR,7aR)-1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. [(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate is found in Lactarius uvidus. Based on a literature review very few articles have been published on [(1aR,2S,2aR,7aR)-1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200592D          

 38 40  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042200592D          

 38 40  0  0  1  0            999 V2000
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    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006  -12.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703  -13.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3197  -14.0250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 32  1  0  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  1  6  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0183973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@H]1[C@@]2(C)O[C@H]2C(=O)C2C(C)(C)CCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O5/c1-6-7-8-9-10-11-12-13-14-15-19-25(34)20-16-17-21-27(35)37-24-26-32(4)23-18-22-31(2,3)29(32)28(36)30-33(26,5)38-30/h26,29-30H,6-24H2,1-5H3/t26-,29?,30+,32-,33-/m1/s1

> <INCHI_KEY>
PNYHEXNHQQZZLO-JUAIBCHFSA-N

> <FORMULA>
C33H56O5

> <MOLECULAR_WEIGHT>
532.806

> <EXACT_MASS>
532.412774903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.93833472508652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1aR,2S,2aR,7aR)-1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate

> <JCHEM_LOGP>
8.727859559666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.1877426110667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282012554779824

> <JCHEM_POLAR_SURFACE_AREA>
72.97

> <JCHEM_REFRACTIVITY>
151.9872

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1aR,2S,2aR,7aR)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336 -22.330   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669 -24.640   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.854 -23.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.865 -25.317   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.338 -26.950   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337 -27.720   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.797 -26.180   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   24   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   37                                                       
CONECT   37   36   23   35   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
[(1AR,2S,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoic acid	Generator

Chemical Formula

C₃₃H₅₆O₅

Average Mass

532.8060 Da

Monoisotopic Mass

532.41277 Da

IUPAC Name

[(1aR,2S,2aR,7aR)-1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate

Traditional Name

[(1aR,2S,2aR,7aR)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@H]1[C@@]2(C)O[C@H]2C(=O)C2C(C)(C)CCC[C@]12C

InChI Identifier

InChI=1S/C33H56O5/c1-6-7-8-9-10-11-12-13-14-15-19-25(34)20-16-17-21-27(35)37-24-26-32(4)23-18-22-31(2,3)29(32)28(36)30-33(26,5)38-30/h26,29-30H,6-24H2,1-5H3/t26-,29?,30+,32-,33-/m1/s1

InChI Key

PNYHEXNHQQZZLO-JUAIBCHFSA-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
Lactarius uvidus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Fatty acid ester
Oxepane
Fatty acyl
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	8.73	ChemAxon
pKa (Strongest Acidic)	19.19	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.97 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	151.99 m³·mol⁻¹	ChemAxon
Polarizability	65.94 Å³	ChemAxon
Number of Rings	3	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

Not Available

Chemspider ID

8251299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10075761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate (NP0183973)

MOL for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

3D MOL for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

3D SDF for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

3D-SDF for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

PDB for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

3D PDB for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

SMILES for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

INCHI for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

Structure for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)

3D Structure for NP0183973 ([(1ar,2s,2ar,7ar)-1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl]methyl 6-oxooctadecanoate)