NP-MRD: Showing NP-Card for (2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid (NP0267074)

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Record Information

Version

2.0

Created at

2022-09-08 11:43:57 UTC

Updated at

2022-09-08 11:43:57 UTC

NP-MRD ID

NP0267074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid

Description

WB 2663A belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on WB 2663A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213432D          

 37 38  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082213432D          

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    0.4663  -11.7197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  6  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0267074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](OC(C)=O)\C=C/C(O)=N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42ClNO8/c1-16(8-11-23-25(32)27(34,15-28)14-26(6,33)37-23)7-10-22-17(2)13-21(19(4)36-22)29-24(31)12-9-18(3)35-20(5)30/h7-9,11-12,17-19,21-23,25,32-34H,10,13-15H2,1-6H3,(H,29,31)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23+,25+,26-,27+/m0/s1

> <INCHI_KEY>
RONUKPQOBQKEHX-QHYZBLTGSA-N

> <FORMULA>
C27H42ClNO8

> <MOLECULAR_WEIGHT>
544.08

> <EXACT_MASS>
543.259895

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.437819220003554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4S)-4-(acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid

> <JCHEM_LOGP>
2.9022041143333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.058355316835918

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.365881699875269

> <JCHEM_PKA_STRONGEST_BASIC>
4.17638233001973

> <JCHEM_POLAR_SURFACE_AREA>
138.04

> <JCHEM_REFRACTIVITY>
142.44610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4S)-4-(acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.194 -15.493   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.184 -17.207   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.324 -20.430   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.344 -20.430   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0       0.870 -21.877   0.000  0.00  0.00          Cl+0
HETATM   33  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31   33                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   29   23   34                                                  
CONECT   34   33                                                            
CONECT   35   16   36                                                       
CONECT   36   35   12   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂ClNO₈

Average Mass

544.0800 Da

Monoisotopic Mass

543.25990 Da

IUPAC Name

(2Z,4S)-4-(acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid

Traditional Name

(2Z,4S)-4-(acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid

CAS Registry Number

Not Available

SMILES

C[C@H](OC(C)=O)\C=C/C(O)=N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C

InChI Identifier

InChI=1S/C27H42ClNO8/c1-16(8-11-23-25(32)27(34,15-28)14-26(6,33)37-23)7-10-22-17(2)13-21(19(4)36-22)29-24(31)12-9-18(3)35-20(5)30/h7-9,11-12,17-19,21-23,25,32-34H,10,13-15H2,1-6H3,(H,29,31)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23+,25+,26-,27+/m0/s1

InChI Key

RONUKPQOBQKEHX-QHYZBLTGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Oxane
N-acyl-amine
Monosaccharide
Tertiary alcohol
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Halohydrin
Chlorohydrin
Carboxylic acid ester
Carboxamide group
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.9	ChemAxon
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	4.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.04 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.45 m³·mol⁻¹	ChemAxon
Polarizability	57.44 Å³	ChemAxon
Number of Rings	2	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

4951744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6448740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid (NP0267074)

MOL for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

3D MOL for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

3D SDF for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

3D-SDF for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

PDB for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

3D PDB for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

SMILES for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

INCHI for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

Structure for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)

3D Structure for NP0267074 ((2z,4s)-4-(acetyloxy)-n-[(2r,3r,5s,6s)-6-[(2e,4e)-5-[(2r,3r,4s,6s)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]pent-2-enimidic acid)