NP-MRD: Showing NP-Card for 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid (NP0205555)

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Record Information

Version

2.0

Created at

2022-09-05 01:29:28 UTC

Updated at

2022-09-05 01:29:28 UTC

NP-MRD ID

NP0205555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid

Description

SCHEMBL13042345 belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid is found in Stylissa carteri. SCHEMBL13042345 is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.4414   -0.2248   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -0.2270   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    0.9877   -0.3568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.0668   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -0.1378   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.3589    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -2.4890    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -3.6164    0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -2.6359    1.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.3568   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.2508   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.6235    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    0.1370   -0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -1.0017   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -2.0095   -1.4133 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -1.2621   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -2.5615   -2.0690 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    1.8908    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    2.2491    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    2.6640    0.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    2.4409   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787    0.1597   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.6282    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -2.4422    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    0.6064    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    3.5425    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    2.7089   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    3.1253   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  5  6  1  0
  6 10  2  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
 10  2  1  0
 21  4  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
 13 25  1  0
 20 26  1  0
 21 27  1  0
 21 28  1  0
  9 24  1  0
M  END


  Mrv1533004251514222D          

 21 23  0  0  0  0            999 V2000
   -0.4338   -1.3012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    0.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    0.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -2.1169    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -2.5265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -1.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -2.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -3.2040    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC2=C(C3=C(NC(Br)=C3Br)C(=O)NC2)C(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H7Br2N5O3/c12-5-4-3-2(16-11(14)18-7(3)10(20)21)1-15-9(19)6(4)17-8(5)13/h17H,1H2,(H,15,19)(H,20,21)(H2,14,16,18)

> <INCHI_KEY>
ARYHGXSLRQWMGE-UHFFFAOYSA-N

> <FORMULA>
C11H7Br2N5O3

> <MOLECULAR_WEIGHT>
417.017

> <EXACT_MASS>
414.891565

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
30.59829954089426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-amino-3,4-dibromo-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,11,13-pentaene-14-carboxylic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.7350156513333332

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.84275963297527

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.190468856514801

> <JCHEM_PKA_STRONGEST_BASIC>
4.6297650392657275

> <JCHEM_POLAR_SURFACE_AREA>
133.98999999999998

> <JCHEM_REFRACTIVITY>
81.06049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-amino-3,4-dibromo-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,11,13-pentaene-14-carboxylic acid

> <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  N   UNK     0      -0.810  -2.429   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.721  -2.259   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.339  -0.848   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.870  -0.679   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.271   0.808   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.683   1.422   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.044   0.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.284   1.612   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.327  -0.814   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.747  -1.411   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.618  -2.945   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0       8.783  -3.952   0.000  0.00  0.00          Br+0
HETATM   13  C   UNK     0       6.118  -3.297   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       5.522  -4.716   0.000  0.00  0.00          Br+0
HETATM   15  C   UNK     0       5.321  -1.979   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.782  -1.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.164  -3.330   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.633  -3.500   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.076  -4.570   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.415  -5.332   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.458  -5.981   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15    4   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    2                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₇Br₂N₅O₃

Average Mass

417.0170 Da

Monoisotopic Mass

414.89156 Da

IUPAC Name

12-amino-3,4-dibromo-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,11,13-pentaene-14-carboxylic acid

Traditional Name

12-amino-3,4-dibromo-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,11,13-pentaene-14-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(C3=C(NC(Br)=C3Br)C(=O)NC2)C(=N1)C(O)=O

InChI Identifier

InChI=1S/C11H7Br2N5O3/c12-5-4-3-2(16-11(14)18-7(3)10(20)21)1-15-9(19)6(4)17-8(5)13/h17H,1H2,(H,15,19)(H,20,21)(H2,14,16,18)

InChI Key

ARYHGXSLRQWMGE-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
Axinella carteri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroloazepines

Sub Class

Not Available

Direct Parent

Pyrroloazepines

Alternative Parents

Substituents

Pyrroloazepine
Pyrimidine-6-carboxylic acid
Pyrimidine-6-carboxylic acid or derivatives
2-heteroaryl carboxamide
Aminopyrimidine
Azepine
Aryl bromide
Aryl halide
Substituted pyrrole
Pyrimidine
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Amine
Organic oxide
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.35	ALOGPS
logP	0.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	4.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	81.06 m³·mol⁻¹	ChemAxon
Polarizability	30.6 Å³	ChemAxon
Number of Rings	3	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

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

21777285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid (NP0205555)

MOL for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

3D MOL for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

3D SDF for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

3D-SDF for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

PDB for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

3D PDB for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

SMILES for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

INCHI for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

Structure for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)

3D Structure for NP0205555 (3,4-dibromo-12-imino-7-oxo-5,8,11,13-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),2(6),3,13-tetraene-14-carboxylic acid)