NP-MRD: Showing NP-Card for 10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid (NP0296116)

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Record Information

Version

2.0

Created at

2022-09-10 05:30:36 UTC

Updated at

2022-09-10 05:30:36 UTC

NP-MRD ID

NP0296116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid

Description

10,11-Dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid is found in Plocamium cartilagineum. 10,11-Dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1638   -1.2468    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.7466    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.3996    0.7583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0604    0.2844   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -1.9167    0.5502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    0.4977    1.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8718   -0.3109    3.2419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.8375    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.4116    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.9165   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.8936    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    0.4746   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.8362   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -0.3560   -1.9153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5201   -1.2444   -2.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -1.0155   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.2655   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -0.3283    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    0.0968    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005   -0.1354   -0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    0.7562    1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243   -1.4261   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -1.4958    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.5794    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    0.5919   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -0.4295   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    1.1781   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    1.4283    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    1.5674    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -0.3121   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    2.7635    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    1.4772    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    2.3081    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -0.2576   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    1.3099   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    1.5446   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -0.0199   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -1.5145   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -2.7575    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.8359   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -1.0690    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    0.5615    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6198    1.4951    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  3
 16 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 10  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  6
  3  2  1  0
  2  1  2  3
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  6
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
  9 30  1  0
  8 29  1  0
  6 28  1  1
  4 25  1  0
  4 26  1  0
  4 27  1  0
  2 24  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv1533004251512252D          

 21 20  0  0  0  0            999 V2000
    1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.4289    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
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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  2  0  0  0  0
 10 12  1  0  0  0  0
 13  2  1  4  0  0  0
 13 14  2  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0296116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=CCC(O)C(=C)CC(O)=O)C=CC(Cl)C(C)(Cl)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H22Cl2O3/c1-5-16(4,18)14(17)9-7-11(2)6-8-13(19)12(3)10-15(20)21/h5-7,9,13-14,19H,1,3,8,10H2,2,4H3,(H,20,21)

> <INCHI_KEY>
CYRVLPXRQULBHZ-UHFFFAOYSA-N

> <FORMULA>
C16H22Cl2O3

> <MOLECULAR_WEIGHT>
333.25

> <EXACT_MASS>
332.0946

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6378434278437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.6869221393333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.580876179451497

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6057797869355355

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9930254163236487

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
89.1447

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic 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  C   UNK     0       1.953  -1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287  -1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.288  -3.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955  -1.127   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.715  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.048  -3.437   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -2.048  -4.977   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      -3.382  -2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.612  -1.334   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -4.152  -4.001   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -4.716  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.049  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
10,11-Dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoate	Generator

Chemical Formula

C₁₆H₂₂Cl₂O₃

Average Mass

333.2500 Da

Monoisotopic Mass

332.09460 Da

IUPAC Name

10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid

Traditional Name

10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(=CCC(O)C(=C)CC(O)=O)C=CC(Cl)C(C)(Cl)C=C

InChI Identifier

InChI=1S/C16H22Cl2O3/c1-5-16(4,18)14(17)9-7-11(2)6-8-13(19)12(3)10-15(20)21/h5-7,9,13-14,19H,1,3,8,10H2,2,4H3,(H,20,21)

InChI Key

CYRVLPXRQULBHZ-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
Plocamium cartilagineum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Long-chain fatty acid
Branched fatty acid
Halogenated fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl chloride
Organohalogen compound
Organochloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.95	ALOGPS
logP	3.69	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.14 m³·mol⁻¹	ChemAxon
Polarizability	34.64 Å³	ChemAxon
Number of Rings	0	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

73815890

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid (NP0296116)

MOL for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

3D MOL for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

3D SDF for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

3D-SDF for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

PDB for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

3D PDB for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

SMILES for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

INCHI for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

Structure for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)

3D Structure for NP0296116 (10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid)