NP-MRD: Showing NP-Card for methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate (NP0202939)

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Record Information

Version

2.0

Created at

2022-09-04 22:16:08 UTC

Updated at

2022-09-04 22:16:08 UTC

NP-MRD ID

NP0202939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate

Description

Nocamycin belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate is found in Saccharothrix syringae. methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate was first documented in 2017 (PMID: 28818448). Based on a literature review a significant number of articles have been published on Nocamycin (PMID: 33391238) (PMID: 33136202) (PMID: 35730734) (PMID: 33017142) (PMID: 28599654).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200162D          

 36 39  0  0  0  0            999 V2000
    5.9511    2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2912    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    0.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052200162D          

 36 39  0  0  0  0            999 V2000
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)C1OC11CC(=O)C2OC1(C)OC(C(C)\C=C(/C)\C=C\C(O)=C1C(=O)CN=C1O)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)20-14(3)21-17(29)10-26(25(5,34-20)35-21)22(36-26)15(4)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7+,12-9+,19-16?

> <INCHI_KEY>
HYMKQHFHDVAFGQ-OZAMFLKISA-N

> <FORMULA>
C26H33NO9

> <MOLECULAR_WEIGHT>
503.548

> <EXACT_MASS>
503.215531647

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.97308077582108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{7-[(3E,5E)-7-hydroxy-7-(5-hydroxy-3-oxo-3,4-dihydro-2H-pyrrol-4-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxirane]-3'-yl}propanoate

> <JCHEM_LOGP>
2.5581289689999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.605510971448373

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0561167204797055

> <JCHEM_PKA_STRONGEST_BASIC>
1.3200821810164407

> <JCHEM_POLAR_SURFACE_AREA>
144.25

> <JCHEM_REFRACTIVITY>
129.57509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{7-[(3E,5E)-7-hydroxy-7-(2-hydroxy-4-oxo-5H-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxirane]-3'-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.109   4.087   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.586   4.316   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.626   3.111   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.189   1.678   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.103   3.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.540   4.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.144   2.136   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.915   0.613   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.710   1.573   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.339   3.067   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.020   3.862   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.248   5.384   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.525   3.490   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.125   2.171   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.916   0.253   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.831  -0.985   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.421  -0.118   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.102   0.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.137  -0.239   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.548   0.377   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.036  -1.769   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.202  -2.684   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.614  -2.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.029  -4.214   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.268  -5.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.095  -6.659   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.683  -7.275   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.334  -7.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.321  -9.114   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.068 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.782  -9.602   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -5.697  -8.363   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -4.802  -7.110   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.289  -5.649   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.731   2.171   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.792   2.400   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    7   10   15                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   18   13   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₃NO₉

Average Mass

503.5480 Da

Monoisotopic Mass

503.21553 Da

IUPAC Name

methyl 2-{7-[(3E,5E)-7-hydroxy-7-(5-hydroxy-3-oxo-3,4-dihydro-2H-pyrrol-4-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxirane]-3'-yl}propanoate

Traditional Name

methyl 2-{7-[(3E,5E)-7-hydroxy-7-(2-hydroxy-4-oxo-5H-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxirane]-3'-yl}propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)C1OC11CC(=O)C2OC1(C)OC(C(C)\C=C(/C)\C=C\C(O)=C1C(=O)CN=C1O)C2C

InChI Identifier

InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)20-14(3)21-17(29)10-26(25(5,34-20)35-21)22(36-26)15(4)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7+,12-9+,19-16?

InChI Key

HYMKQHFHDVAFGQ-OZAMFLKISA-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
Saccharothrix syringae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Meta-dioxane
Oxane
Pyrrolidone
2-pyrrolidone
3-pyrrolidone
Pyrrolidine
Methyl ester
Vinylogous acid
Cyclic ketone
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid ester
Ketone
Lactam
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Enol
Oxirane
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
Organonitrogen compound
Organopnictogen compound
Organic nitrogen 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	2.56	ChemAxon
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	1.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.25 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.58 m³·mol⁻¹	ChemAxon
Polarizability	51.97 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

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

91995671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mo X, Zhang H, Du F, Yang S: Short-Chain Dehydrogenase NcmD Is Responsible for the C-10 Oxidation of Nocamycin F in Nocamycin Biosynthesis. Front Microbiol. 2020 Dec 17;11:610827. doi: 10.3389/fmicb.2020.610827. eCollection 2020. [PubMed:33391238 ]
Mo X, Yang S: Complete Genome of Nocamycin-Producing Strain Saccharothrix syringae NRRL B-16468 Reveals the Biosynthetic Potential for Secondary Metabolites. Curr Microbiol. 2021 Jan;78(1):107-113. doi: 10.1007/s00284-020-02272-0. Epub 2020 Nov 2. [PubMed:33136202 ]
Mo X, Gui C, Wang Q: Elucidation of a carboxylate O-methyltransferase NcmP in nocamycin biosynthetic pathway. Bioorg Med Chem Lett. 2017 Sep 15;27(18):4431-4435. doi: 10.1016/j.bmcl.2017.08.010. Epub 2017 Aug 7. [PubMed:28818448 ]
Hansen KA, Kim RR, Lawton ES, Tran J, Lewis SK, Deol AS, Van Arnam EB: Bacterial Associates of a Desert Specialist Fungus-Growing Ant Antagonize Competitors with a Nocamycin Analog. ACS Chem Biol. 2022 Jul 15;17(7):1824-1830. doi: 10.1021/acschembio.2c00187. Epub 2022 Jun 22. [PubMed:35730734 ]
Cogan DP, Ly J, Nair SK: Structural Basis for Enzymatic Off-Loading of Hybrid Polyketides by Dieckmann Condensation. ACS Chem Biol. 2020 Oct 16;15(10):2783-2791. doi: 10.1021/acschembio.0c00579. Epub 2020 Oct 5. [PubMed:33017142 ]
Mo X, Shi C, Gui C, Zhang Y, Ju J, Wang Q: Identification of nocamycin biosynthetic gene cluster from Saccharothrix syringae NRRL B-16468 and generation of new nocamycin derivatives by manipulating gene cluster. Microb Cell Fact. 2017 Jun 9;16(1):100. doi: 10.1186/s12934-017-0718-5. [PubMed:28599654 ]
LOTUS database [Link]

Showing NP-Card for methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate (NP0202939)

MOL for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

3D MOL for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

3D SDF for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

3D-SDF for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

PDB for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

3D PDB for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

SMILES for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

INCHI for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

Structure for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)

3D Structure for NP0202939 (methyl 2-{7-[(3e,5e)-7-hydroxy-7-(2-hydroxy-4-oxo-5h-pyrrol-3-ylidene)-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3'-yl}propanoate)