NP-MRD: Showing NP-Card for (2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid (NP0249416)

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Record Information

Version

2.0

Created at

2022-09-07 11:58:18 UTC

Updated at

2022-09-07 11:58:18 UTC

NP-MRD ID

NP0249416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid

Description

Xerulinic acid, also known as xerulinate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid is found in Xerula melanotricha. (2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid was first documented in 2004 (PMID: 15340960). Based on a literature review very few articles have been published on Xerulinic acid (PMID: 15669063).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.7026    2.0341   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232    1.0556   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931    0.0755   -1.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    0.9440   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -0.0996   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062   -0.1730   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.2190    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -0.2491    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.2580    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.2653    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -0.1892    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.2048    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -0.1287    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -0.1426    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -0.0688    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.0860    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -0.0138   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1392   -0.0233    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9452    0.0653   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0872    0.1342   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871    0.2257   -3.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    0.0845   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0395   -0.7100   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    1.7338    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3256   -0.8510   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -0.3369    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -0.1165   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.2778    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.0550   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -0.2152    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    0.0038   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -0.1594    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724   -0.0919    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0365    0.0853   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 19 34  1  0
 18 33  1  0
M  END


  Mrv1652309072213582D          

 22 22  0  0  0  0            999 V2000
   -5.8625    9.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625    8.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)\C=C\C#CC#C\C=C\C=C\C=C\C=C1/OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O4/c19-17(20)13-11-9-7-5-3-1-2-4-6-8-10-12-16-14-15-18(21)22-16/h1-2,4,6,8,10-15H,(H,19,20)/b2-1+,6-4+,10-8+,13-11+,16-12-

> <INCHI_KEY>
PINXAKGQRZGYOZ-LNUZTLHMSA-N

> <FORMULA>
C18H12O4

> <MOLECULAR_WEIGHT>
292.29

> <EXACT_MASS>
292.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.46636305079073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,8E,10E,12E)-14-[(2Z)-5-oxo-2,5-dihydrofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid

> <JCHEM_LOGP>
3.2395104693333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5774163212351207

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9465919333363

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
91.7269

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E,10E,12E)-14-[(2Z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0     -10.943  18.250   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.943  16.710   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.277  15.940   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.610  15.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.610  14.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.276  13.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.942  12.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.609  12.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.275  11.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.941  10.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.941   9.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.608   8.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Value	Source
Xerulinate	Generator

Chemical Formula

C₁₈H₁₂O₄

Average Mass

292.2900 Da

Monoisotopic Mass

292.07356 Da

IUPAC Name

(2E,8E,10E,12E)-14-[(2Z)-5-oxo-2,5-dihydrofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid

Traditional Name

(2E,8E,10E,12E)-14-[(2Z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)\C=C\C#CC#C\C=C\C=C\C=C\C=C1/OC(=O)C=C1

InChI Identifier

InChI=1S/C18H12O4/c19-17(20)13-11-9-7-5-3-1-2-4-6-8-10-12-16-14-15-18(21)22-16/h1-2,4,6,8,10-15H,(H,19,20)/b2-1+,6-4+,10-8+,13-11+,16-12-

InChI Key

PINXAKGQRZGYOZ-LNUZTLHMSA-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
Xerula melanotricha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Heterocyclic fatty acid
2-furanone
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Dihydrofuran
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	3.24	ChemAxon
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.73 m³·mol⁻¹	ChemAxon
Polarizability	32.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00017059

Chemspider ID

4943761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sorg A, Siegel K, Bruckner R: Stereoselective syntheses of dihydroxerulin and xerulinic acid, anti-hypocholesterolemic dyes from the fungus Xerula melanotricha. Chemistry. 2005 Feb 18;11(5):1610-24. doi: 10.1002/chem.200400913. [PubMed:15669063 ]
Sorg A, Bruckner R: Total synthesis of xerulinic acid. Angew Chem Int Ed Engl. 2004 Aug 27;43(34):4523-6. doi: 10.1002/anie.200453729. [PubMed:15340960 ]
LOTUS database [Link]

Showing NP-Card for (2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid (NP0249416)

MOL for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

3D MOL for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

3D SDF for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

3D-SDF for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

PDB for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

3D PDB for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

SMILES for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

INCHI for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

Structure for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)

3D Structure for NP0249416 ((2e,8e,10e,12e)-14-[(2z)-5-oxofuran-2-ylidene]tetradeca-2,8,10,12-tetraen-4,6-diynoic acid)