NP-MRD: Showing NP-Card for 2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate (NP0182591)

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Record Information

Version

2.0

Created at

2022-09-03 21:19:21 UTC

Updated at

2022-09-03 21:19:21 UTC

NP-MRD ID

NP0182591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate

Description

2',5'-Bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]Dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethoxy]octa-2,4-dienoate belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. 2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate is found in Paramyrothecium roridum. 2',5'-Bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]Dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethoxy]octa-2,4-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506512D          

 39 43  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251506512D          

 39 43  0  0  0  0            999 V2000
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    1.2869   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -0.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -0.7076    0.0000 O   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
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 14  4  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(OCCC1=CC(=O)OC1)C=CC=CC(=O)OC1CC2OC3C=C(CO)CCC3(CO)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O10/c1-18(32)21(35-10-8-20-12-26(34)36-15-20)5-3-4-6-25(33)39-22-13-24-29(17-37-29)27(22,2)28(16-31)9-7-19(14-30)11-23(28)38-24/h3-6,11-12,18,21-24,30-32H,7-10,13-17H2,1-2H3

> <INCHI_KEY>
CCTSCDKRPDPVEO-UHFFFAOYSA-N

> <FORMULA>
C29H38O10

> <MOLECULAR_WEIGHT>
546.613

> <EXACT_MASS>
546.246497424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.687957423998725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethoxy]octa-2,4-dienoate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.7039141346666655

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.278888940316204

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.159947214248532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7344926314271394

> <JCHEM_POLAR_SURFACE_AREA>
144.28000000000003

> <JCHEM_REFRACTIVITY>
141.9706

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -6.223   6.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.797   7.808   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.865   8.917   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.302   8.180   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.876   9.659   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.945  10.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.519  12.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.588  13.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.113  13.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.787  14.529   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.303  14.798   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.678  15.598   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.319  14.873   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.233   7.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.659   5.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.591   4.482   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.016   3.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.948   1.893   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.374   0.413   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.453   2.264   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.616   1.156   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.080  -0.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.875  -1.607   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.402  -1.808   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.511  -0.739   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.911  -1.381   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.167  -0.489   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.567  -1.131   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.822  -0.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.023   1.044   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.623   1.686   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.367   0.794   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.338   2.334   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.656   3.129   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.078   1.637   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.279   3.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.882  -0.135   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.401   0.123   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.865  -1.321   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   25   33   35                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   21   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   23   38   39                                             
CONECT   38   37   39                                                       
CONECT   39   38   37                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
2',5'-Bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0,]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethoxy]octa-2,4-dienoic acid	Generator
2',5'-Bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethoxy]octa-2,4-dienoic acid	Generator

Chemical Formula

C₂₉H₃₈O₁₀

Average Mass

546.6130 Da

Monoisotopic Mass

546.24650 Da

IUPAC Name

2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethoxy]octa-2,4-dienoate

Traditional Name

2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CC(O)C(OCCC1=CC(=O)OC1)C=CC=CC(=O)OC1CC2OC3C=C(CO)CCC3(CO)C1(C)C21CO1

InChI Identifier

InChI=1S/C29H38O10/c1-18(32)21(35-10-8-20-12-26(34)36-15-20)5-3-4-6-25(33)39-22-13-24-29(17-37-29)27(22,2)28(16-31)9-7-19(14-30)11-23(28)38-24/h3-6,11-12,18,21-24,30-32H,7-10,13-17H2,1-2H3

InChI Key

CCTSCDKRPDPVEO-UHFFFAOYSA-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
Myrothecium roridum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Trichothecenes

Alternative Parents

Substituents

Trichothecene skeleton
Fatty alcohol
Fatty acid ester
Oxepane
2-furanone
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Oxacycle
Organic oxide
Primary alcohol
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	1.9	ALOGPS
logP	0.7	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141.97 m³·mol⁻¹	ChemAxon
Polarizability	57.69 Å³	ChemAxon
Number of Rings	5	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate (NP0182591)

MOL for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

3D MOL for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

3D SDF for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

3D-SDF for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

PDB for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

3D PDB for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

SMILES for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

INCHI for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

Structure for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)

3D Structure for NP0182591 (2',5'-bis(hydroxymethyl)-1'-methyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl 7-hydroxy-6-[2-(5-oxo-2h-furan-3-yl)ethoxy]octa-2,4-dienoate)