NP-MRD: Showing NP-Card for (3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one (NP0159494)

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Record Information

Version

2.0

Created at

2022-09-02 17:15:04 UTC

Updated at

2022-09-02 17:15:04 UTC

NP-MRD ID

NP0159494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one

Description

Macrophyllidimer C belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one was first documented in 2001 (PMID: 11730877). Based on a literature review very few articles have been published on Macrophyllidimer C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219152D          

 37 40  0  0  1  0            999 V2000
    1.1075   -4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1681   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0734   -2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1679   -2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022219152D          

 37 40  0  0  1  0            999 V2000
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    2.8946    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7508    0.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -0.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 25 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]1(C)C[C@H]2OC(=O)[C@@](O)(CO)[C@H]2C=C1C(C)CCC(=C)[C@H]1CC2=C(CO)C(=O)O[C@H]2C[C@@]1(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-7-28(5)13-24-19(20(15-31)26(33)36-24)11-21(28)17(3)9-10-18(4)22-12-23-25(14-29(22,6)8-2)37-27(34)30(23,35)16-32/h7,12,18,21,23-25,31-32,35H,1,3,8-11,13-16H2,2,4-6H3/t18?,21-,23+,24+,25-,28-,29-,30-/m1/s1

> <INCHI_KEY>
WVKHAFXROTZVLY-WBOSLINVSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.659

> <EXACT_MASS>
514.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27501236138307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,6R,7aR)-5-{5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.3850517113333325

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.022590829558936

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.28895474581633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8593779106507142

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
141.0897

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,6R,7aR)-5-{5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.067  -7.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.057  -6.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530  -4.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.047  -4.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -5.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.137  -4.857   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.602  -5.333   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.507  -4.087   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.047  -4.087   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.602  -2.841   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.077  -1.377   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.584  -1.056   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.137  -3.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -2.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530  -3.317   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -2.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198  -3.317   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.680   4.919   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.403   3.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.126   5.026   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.401   0.555   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.037   0.087   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.496  -0.404   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   15                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   24   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₇

Average Mass

514.6590 Da

Monoisotopic Mass

514.29305 Da

IUPAC Name

(3S,3aS,6R,7aR)-5-{5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-one

Traditional Name

(3S,3aS,6R,7aR)-5-{5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

CAS Registry Number

Not Available

SMILES

CC[C@]1(C)C[C@H]2OC(=O)[C@@](O)(CO)[C@H]2C=C1C(C)CCC(=C)[C@H]1CC2=C(CO)C(=O)O[C@H]2C[C@@]1(C)C=C

InChI Identifier

InChI=1S/C30H42O7/c1-7-28(5)13-24-19(20(15-31)26(33)36-24)11-21(28)17(3)9-10-18(4)22-12-23-25(14-29(22,6)8-2)37-27(34)30(23,35)16-32/h7,12,18,21,23-25,31-32,35H,1,3,8-11,13-16H2,2,4-6H3/t18?,21-,23+,24+,25-,28-,29-,30-/m1/s1

InChI Key

WVKHAFXROTZVLY-WBOSLINVSA-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 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
Sesquiterpenoid
Benzofuran
Gamma butyrolactone
Dicarboxylic acid or derivatives
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Dihydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	3.49	ALOGPS
logP	3.39	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.29	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	141.09 m³·mol⁻¹	ChemAxon
Polarizability	56.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

24534494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12041554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fu B, Su BN, Takaishi Y, Honda G, Ito M, Takeda Y, Kodzhimatov OK, Ashurmetov O: A bis-sesquiterpene and sesquiterpenolides from Inula macrophylla. Phytochemistry. 2001 Dec;58(7):1121-8. doi: 10.1016/s0031-9422(01)00334-x. [PubMed:11730877 ]
LOTUS database [Link]

Showing NP-Card for (3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one (NP0159494)

MOL for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

3D MOL for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

3D SDF for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

3D-SDF for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

PDB for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

3D PDB for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

SMILES for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

INCHI for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

Structure for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)

3D Structure for NP0159494 ((3s,3as,6r,7ar)-5-{5-[(5r,6s,7as)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3ah-1-benzofuran-2-one)