NP-MRD: Showing NP-Card for n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid (NP0327096)

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Record Information

Version

2.0

Created at

2022-09-12 09:20:27 UTC

Updated at

2022-09-12 09:20:27 UTC

NP-MRD ID

NP0327096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid

Description

Corallopyronin A belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid is found in Corallococcus coralloides. n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid was first documented in 2020 (PMID: 33284808). Based on a literature review a small amount of articles have been published on Corallopyronin A (PMID: 36094073) (PMID: 36015283) (PMID: 35884174) (PMID: 35730490).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211202D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122211202D          

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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  1  0  0  0  0
  8  9  1  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0327096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(O)=N\C=C\CC[C@@H](C)C1=CC(O)=C(C(=O)C(\C)=C\C=C(/C)CCC(O)C(\C)=C\C\C=C\C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+/t22-,24?/m1/s1

> <INCHI_KEY>
FPBHSTHTCPCNBS-RAQHVQIZSA-N

> <FORMULA>
C30H41NO7

> <MOLECULAR_WEIGHT>
527.658

> <EXACT_MASS>
527.288302664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.99373481001403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,5R)-5-{4-hydroxy-3-[(2E,4E,9E,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]methoxycarboximidic acid

> <JCHEM_LOGP>
6.1306735737602205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.799372807478513

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.388959153434595

> <JCHEM_PKA_STRONGEST_BASIC>
3.204039884207143

> <JCHEM_POLAR_SURFACE_AREA>
125.65

> <JCHEM_REFRACTIVITY>
155.8858

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,5R)-5-{4-hydroxy-5-[(2E,4E,9E,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid

> <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       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   37                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   24   37                                                       
CONECT   37   36   20   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁NO₇

Average Mass

527.6580 Da

Monoisotopic Mass

527.28830 Da

IUPAC Name

N-[(1E,5R)-5-{4-hydroxy-3-[(2E,4E,9E,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]methoxycarboximidic acid

Traditional Name

N-[(1E,5R)-5-{4-hydroxy-5-[(2E,4E,9E,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid

CAS Registry Number

Not Available

SMILES

COC(O)=N\C=C\CC[C@@H](C)C1=CC(O)=C(C(=O)C(\C)=C\C=C(/C)CCC(O)C(\C)=C\C\C=C\C)C(=O)O1

InChI Identifier

InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+/t22-,24?/m1/s1

InChI Key

FPBHSTHTCPCNBS-RAQHVQIZSA-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
Corallococcus coralloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl ketones

Alternative Parents

Substituents

Aryl ketone
Pyranone
Pyran
Alpha-branched alpha,beta-unsaturated-ketone
Methylcarbamate
Acryloyl-group
Enone
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated ketone
Carbamic acid ester
Lactone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.13	ChemAxon
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.65 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	155.89 m³·mol⁻¹	ChemAxon
Polarizability	59.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

C00018626

Chemspider ID

26393985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136192878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Edwards JL, Balthazar JT, Esposito DLA, Ayala JC, Schiefer A, Pfarr K, Hoerauf A, Alt S, Hesterkamp T, Grosse M, Stadler M, Golparian D, Unemo M, Read TD, Shafer WM: Potent In Vitro and Ex Vivo Anti-Gonococcal Activity of the RpoB Inhibitor Corallopyronin A. mSphere. 2022 Oct 26;7(5):e0036222. doi: 10.1128/msphere.00362-22. Epub 2022 Sep 12. [PubMed:36094073 ]
Becker T, Krome AK, Vahdati S, Schiefer A, Pfarr K, Ehrens A, Aden T, Grosse M, Jansen R, Alt S, Hesterkamp T, Stadler M, Hubner MP, Kehraus S, Konig GM, Hoerauf A, Wagner KG: In Vitro-In Vivo Relationship in Mini-Scale-Enabling Formulations of Corallopyronin A. Pharmaceutics. 2022 Aug 9;14(8):1657. doi: 10.3390/pharmaceutics14081657. [PubMed:36015283 ]
Balansky J, Pfarr K, Szekat C, Kehraus S, Aden T, Grosse M, Jansen R, Hesterkamp T, Schiefer A, Konig GM, Stadler M, Hoerauf A, Bierbaum G: The RNA Polymerase Inhibitor Corallopyronin A Has a Lower Frequency of Resistance Than Rifampicin in Staphylococcus aureus. Antibiotics (Basel). 2022 Jul 8;11(7):920. doi: 10.3390/antibiotics11070920. [PubMed:35884174 ]
Krome AK, Becker T, Kehraus S, Schiefer A, Gutschow M, Chaverra-Munoz L, Huttel S, Jansen R, Stadler M, Ehrens A, Pogorevc D, Muller R, Hubner MP, Hesterkamp T, Pfarr K, Hoerauf A, Wagner KG, Konig GM: Corallopyronin A: antimicrobial discovery to preclinical development. Nat Prod Rep. 2022 Sep 21;39(9):1705-1720. doi: 10.1039/d2np00012a. [PubMed:35730490 ]
Schiefer A, Hubner MP, Krome A, Lammer C, Ehrens A, Aden T, Koschel M, Neufeld H, Chaverra-Munoz L, Jansen R, Kehraus S, Konig GM, Pogorevc D, Muller R, Stadler M, Huttel S, Hesterkamp T, Wagner K, Pfarr K, Hoerauf A: Corallopyronin A for short-course anti-wolbachial, macrofilaricidal treatment of filarial infections. PLoS Negl Trop Dis. 2020 Dec 7;14(12):e0008930. doi: 10.1371/journal.pntd.0008930. eCollection 2020 Dec. [PubMed:33284808 ]
LOTUS database [Link]

Showing NP-Card for n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid (NP0327096)

MOL for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D MOL for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D SDF for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D-SDF for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

PDB for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D PDB for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

SMILES for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

INCHI for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

Structure for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)

3D Structure for NP0327096 (n-[(1e,5r)-5-{4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]methoxycarboximidic acid)