NP-MRD: Showing NP-Card for (1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate (NP0247201)

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Record Information

Version

2.0

Created at

2022-09-07 08:57:19 UTC

Updated at

2022-09-07 08:57:19 UTC

NP-MRD ID

NP0247201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

Description

Baconipyrone A belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. (1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate is found in Siphonaria zelandica. (1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate was first documented in 2010 (PMID: 20441190). Based on a literature review very few articles have been published on Baconipyrone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210572D          

 37 38  0  0  1  0            999 V2000
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  3 36  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072210572D          

 37 38  0  0  1  0            999 V2000
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    9.1040   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255   -8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   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
    0.0000   -6.6000    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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  6  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  3 36  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C(=O)C(C)=C(O1)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@H]1[C@H](C)C(=O)[C@H](C)[C@@](O)(CC)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)26(36-21)16(6)23(31)14(4)24(32)18(8)28(34)37-27-17(7)25(33)19(9)29(35,12-2)20(27)10/h14,16-20,24,27,32,35H,11-12H2,1-10H3/t14-,16-,17+,18-,19-,20+,24-,27-,29-/m0/s1

> <INCHI_KEY>
NBQRYMOOBSMQSG-UIFMUURUSA-N

> <FORMULA>
C29H44O8

> <MOLECULAR_WEIGHT>
520.663

> <EXACT_MASS>
520.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.1391075396419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,6S)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2S,3S,4R,6R)-6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

> <JCHEM_LOGP>
4.806893032333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.929544623054305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.686984256792421

> <JCHEM_PKA_STRONGEST_BASIC>
-3.115043019416662

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
141.4479

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4R,6S)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2S,3S,4R,6R)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.994 -13.500   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.014 -13.500   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.541 -14.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   30                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   26   19   31                                                  
CONECT   31   30                                                            
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    3   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₈

Average Mass

520.6630 Da

Monoisotopic Mass

520.30362 Da

IUPAC Name

(1R,2R,3R,4R,6S)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2S,3S,4R,6R)-6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

Traditional Name

(1R,2R,3R,4R,6S)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2S,3S,4R,6R)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C(=O)C(C)=C(O1)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@H]1[C@H](C)C(=O)[C@H](C)[C@@](O)(CC)[C@@H]1C

InChI Identifier

InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)26(36-21)16(6)23(31)14(4)24(32)18(8)28(34)37-27-17(7)25(33)19(9)29(35,12-2)20(27)10/h14,16-20,24,27,32,35H,11-12H2,1-10H3/t14-,16-,17+,18-,19-,20+,24-,27-,29-/m0/s1

InChI Key

NBQRYMOOBSMQSG-UIFMUURUSA-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
Siphonaria zelandica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Beta-hydroxy ketone
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.81	ChemAxon
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.45 m³·mol⁻¹	ChemAxon
Polarizability	57.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

C00038571

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

101831381

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Beye GE, Ward DE: On the origin of siphonariid polypropionates: total synthesis of baconipyrone A, baconipyrone C, and siphonarin B via their putative common precursor. J Am Chem Soc. 2010 May 26;132(20):7210-5. doi: 10.1021/ja102356j. [PubMed:20441190 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate (NP0247201)

MOL for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D MOL for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D SDF for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D-SDF for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

PDB for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D PDB for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

SMILES for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

INCHI for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

Structure for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D Structure for NP0247201 ((1r,2r,3r,4r,6s)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2s,3s,4r,6r)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)