NP-MRD: Showing NP-Card for (3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate (NP0322246)

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Record Information

Version

2.0

Created at

2022-09-12 00:54:54 UTC

Updated at

2022-09-12 00:54:54 UTC

NP-MRD ID

NP0322246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Description

(3AR,4R,6R,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxirane]-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. (3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate is found in Ageratina altissima. Based on a literature review very few articles have been published on (3aR,4R,6R,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxirane]-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122202542D          

 28 31  0  0  1  0            999 V2000
    0.7017   -2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3863   -0.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3123    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    0.4754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4354    0.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.2328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5485   -0.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2630   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.9030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2027   -2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -3.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -5.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -5.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -5.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.3886    0.0000 C   0  0  1  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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28  2  1  1  0  0  0
  6 28  1  0  0  0  0
M  END


  Mrv1652309122202542D          

 28 31  0  0  1  0            999 V2000
    0.7017   -2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3863   -0.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3123    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    0.4754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4354    0.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.2328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5485   -0.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2630   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.9030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2027   -2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -3.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -5.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -5.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -5.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.3886    0.0000 C   0  0  1  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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28  2  1  1  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@@H](O)[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](C[C@]21CO1)OC(=O)C(\CO)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O8/c1-9-5-12(23)16-14(9)17-15(10(2)18(24)28-17)13(6-20(16)8-26-20)27-19(25)11(7-22)3-4-21/h3,5,12-17,21-23H,2,4,6-8H2,1H3/b11-3+/t12-,13-,14+,15-,16-,17-,20+/m1/s1

> <INCHI_KEY>
NAJVQNXNVGBDAW-VWXFNEHMSA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.404

> <EXACT_MASS>
392.147117733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77288430700637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4R,6R,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxirane]-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

> <JCHEM_LOGP>
-0.7912614859999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.928887315631965

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.289314252810563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.557856557144138

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000002

> <JCHEM_REFRACTIVITY>
97.30509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4R,6R,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-spiro[azuleno[4,5-b]furan-6,2'-oxirane]-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.310  -4.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.786  -3.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.881  -1.822   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.659  -1.822   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.786  -0.576   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.250  -1.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.454  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.316   1.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.994   2.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.732   2.047   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.746   0.887   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.279   1.025   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.956  -0.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.624  -1.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.958  -1.052   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.958  -2.592   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.956  -3.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.454  -3.552   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.112  -5.054   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.241  -6.101   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.712  -5.647   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.898  -7.602   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.426  -8.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.084  -9.558   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.213 -10.605   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.027  -8.650   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.684 -10.151   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.250  -2.592   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14   16                                                       
CONECT   16   15   14                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26                                                            
CONECT   28   18    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
(3AR,4R,6R,6as,7R,9ar,9BR)-7-hydroxy-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxirane]-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid	Generator

Chemical Formula

C₂₀H₂₄O₈

Average Mass

392.4040 Da

Monoisotopic Mass

392.14712 Da

IUPAC Name

(3aR,4R,6R,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxirane]-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Traditional Name

(3aR,4R,6R,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-spiro[azuleno[4,5-b]furan-6,2'-oxirane]-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

CAS Registry Number

Not Available

SMILES

CC1=C[C@@H](O)[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](C[C@]21CO1)OC(=O)C(\CO)=C\CO

InChI Identifier

InChI=1S/C20H24O8/c1-9-5-12(23)16-14(9)17-15(10(2)18(24)28-17)13(6-20(16)8-26-20)27-19(25)11(7-22)3-4-21/h3,5,12-17,21-23H,2,4,6-8H2,1H3/b11-3+/t12-,13-,14+,15-,16-,17-,20+/m1/s1

InChI Key

NAJVQNXNVGBDAW-VWXFNEHMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eupatorium rugosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Sesquiterpenoid
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	-0.79	ChemAxon
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.31 m³·mol⁻¹	ChemAxon
Polarizability	38.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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METLIN ID

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PubChem Compound

163014924

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References

General References

LOTUS database [Link]

Showing NP-Card for (3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate (NP0322246)

MOL for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D MOL for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D SDF for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D-SDF for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

PDB for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D PDB for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

SMILES for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

INCHI for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

Structure for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D Structure for NP0322246 ((3ar,4r,6r,6as,7r,9ar,9br)-7-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2e)-4-hydroxy-2-(hydroxymethyl)but-2-enoate)