NP-MRD: Showing NP-Card for (3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione (NP0286982)

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Record Information

Version

2.0

Created at

2022-09-09 15:49:27 UTC

Updated at

2022-09-09 15:49:28 UTC

NP-MRD ID

NP0286982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione

Description

Maritimolide belongs to the class of organic compounds known as ambrosanolides and secoambrosanolides. These are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides). (3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione is found in Ambrosia maritima. (3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione was first documented in 2022 (PMID: 33207968). Based on a literature review very few articles have been published on Maritimolide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217492D          

 37 42  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092217492D          

 37 42  0  0  1  0            999 V2000
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    1.0268    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9774    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -2.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531   -1.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4781   -1.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0872   -2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326   -2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -3.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925   -0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  6  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
  2 37  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CCC2=C3CC[C@H](C)[C@@H]4CCC(=O)[C@@]4(C)[C@@H]3OC2=O)[C@@]2(C)[C@H]1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-15-5-7-17-18(26(33)36-24(17)28(3)19(15)9-11-22(28)31)13-14-30(35)21-8-6-16(2)20-10-12-23(32)29(20,4)25(21)37-27(30)34/h15-16,19-21,24-25,35H,5-14H2,1-4H3/t15-,16-,19-,20-,21+,24+,25+,28-,29-,30+/m0/s1

> <INCHI_KEY>
LLAHHGGLAXBRQA-JZIABWRPSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.643

> <EXACT_MASS>
512.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.062057446519916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aR,6S,6aS,9aR,9bR)-3-{2-[(6S,6aS,9aR,9bR)-6,9a-dimethyl-2,9-dioxo-2H,4H,5H,6H,6aH,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-dodecahydroazuleno[4,5-b]furan-2,9-dione

> <JCHEM_LOGP>
4.897696235333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.467213926729755

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.851152714971741

> <JCHEM_PKA_STRONGEST_BASIC>
-4.07450131491117

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
134.49669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,6S,6aS,9aR,9bR)-3-{2-[(6S,6aS,9aR,9bR)-6,9a-dimethyl-2,9-dioxo-4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.181   0.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.977  -0.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.589   0.322   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.202  -0.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.859  -1.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.417  -2.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.132  -1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.224  -0.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.939   0.845   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.917   2.035   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.229  -0.522   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.918  -1.899   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.290  -0.270   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.519   1.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.858   1.942   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.178   3.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.200   4.638   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.340   4.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.029   5.992   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.282   3.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.817   3.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.401   2.087   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.227   1.091   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.342  -0.445   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.917   1.901   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.825   0.363   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.486  -3.927   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.282  -4.888   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.971  -4.337   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.819  -3.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.359  -3.052   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.629  -4.408   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.208  -4.337   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.666  -5.779   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.692  -3.927   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.761  -2.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.319  -1.848   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   20   14   26                                             
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    5   31                                                  
CONECT   31   30   32   33   37                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    2   31                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₇

Average Mass

512.6430 Da

Monoisotopic Mass

512.27740 Da

IUPAC Name

(3R,3aR,6S,6aS,9aR,9bR)-3-{2-[(6S,6aS,9aR,9bR)-6,9a-dimethyl-2,9-dioxo-2H,4H,5H,6H,6aH,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-dodecahydroazuleno[4,5-b]furan-2,9-dione

Traditional Name

(3R,3aR,6S,6aS,9aR,9bR)-3-{2-[(6S,6aS,9aR,9bR)-6,9a-dimethyl-2,9-dioxo-4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CCC2=C3CC[C@H](C)[C@@H]4CCC(=O)[C@@]4(C)[C@@H]3OC2=O)[C@@]2(C)[C@H]1CCC2=O

InChI Identifier

InChI=1S/C30H40O7/c1-15-5-7-17-18(26(33)36-24(17)28(3)19(15)9-11-22(28)31)13-14-30(35)21-8-6-16(2)20-10-12-23(32)29(20,4)25(21)37-27(30)34/h15-16,19-21,24-25,35H,5-14H2,1-4H3/t15-,16-,19-,20-,21+,24+,25+,28-,29-,30+/m0/s1

InChI Key

LLAHHGGLAXBRQA-JZIABWRPSA-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
Ambrosia maritima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ambrosanolides and secoambrosanolides. These are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Ambrosanolides and secoambrosanolides

Alternative Parents

Substituents

Ambrosanolide
Sesquiterpenoid
Pseudoguaiane sesquiterpenoid
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
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	4.9	ChemAxon
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.5 m³·mol⁻¹	ChemAxon
Polarizability	56.06 Å³	ChemAxon
Number of Rings	6	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

Not Available

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

101666841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mohamed A, Hassan MHA, Gouda AM, AbouZid S, El Amir D: Docking studies of sesquiterpene lactones isolated from Ambrosia maritima L. reveals their potential anti-inflammatory and cytotoxic activities. Nat Prod Res. 2022 Feb;36(4):1078-1083. doi: 10.1080/14786419.2020.1849195. Epub 2020 Nov 19. [PubMed:33207968 ]
LOTUS database [Link]

Showing NP-Card for (3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione (NP0286982)

MOL for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

3D MOL for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

3D SDF for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

3D-SDF for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

PDB for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

3D PDB for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

SMILES for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

INCHI for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

Structure for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)

3D Structure for NP0286982 ((3r,3ar,6s,6as,9ar,9br)-3-{2-[(6s,6as,9ar,9br)-6,9a-dimethyl-2,9-dioxo-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-3-yl]ethyl}-3-hydroxy-6,9a-dimethyl-octahydroazuleno[4,5-b]furan-2,9-dione)