NP-MRD: Showing NP-Card for 4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate (NP0312110)

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Record Information

Version

2.0

Created at

2022-09-11 08:37:06 UTC

Updated at

2022-09-11 08:37:07 UTC

NP-MRD ID

NP0312110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate

Description

4-[18-(4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. 4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate is found in Acer platanoides. 4-[18-(4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510102D          

 61 62  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0312110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2C(C)=CC(O)CC2(C)C)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h13-14,16-17,19-20,27-36,38-42,52-54,59H,12,15,18,21-26,37,43-45H2,1-11H3

> <INCHI_KEY>
QDCQOKGGYSYLJF-UHFFFAOYSA-N

> <FORMULA>
C58H84O3

> <MOLECULAR_WEIGHT>
829.307

> <EXACT_MASS>
828.642046565

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
106.38398940205045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.36

> <JCHEM_LOGP>
15.274635592999996

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-1.391564107831658

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
281.20660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
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HETATM   23  C   UNK     0      12.003 -37.730   0.000  0.00  0.00           C+0
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HETATM   25  C   UNK     0      13.337 -40.040   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -41.580   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -42.350   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -43.890   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -44.660   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004 -46.200   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -46.970   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -48.510   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -49.280   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -50.820   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -51.590   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -53.130   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -53.900   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339 -53.900   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339 -55.440   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.673 -56.210   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673 -57.750   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339 -58.520   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006 -58.520   0.000  0.00  0.00           C+0
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HETATM   45  C   UNK     0      26.674 -58.520   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.007 -57.750   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.341 -58.520   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.341 -60.060   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      30.675 -60.830   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      28.007 -60.830   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.674 -60.060   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.858 -61.366   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.135 -60.114   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.007 -56.210   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.672 -46.200   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.004 -41.580   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669 -40.040   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.659 -41.220   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.680 -41.220   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.336 -39.270   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.337 -36.960   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   60                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   61                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   56                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   55                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   46                                                            
CONECT   55   31                                                            
CONECT   56   27                                                            
CONECT   57   24   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   21                                                       
CONECT   61   23                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

View in JSmol

Synonyms

Value	Source
4-[18-(4-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoic acid	Generator

Chemical Formula

C₅₈H₈₄O₃

Average Mass

829.3070 Da

Monoisotopic Mass

828.64205 Da

IUPAC Name

4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate

Traditional Name

4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2C(C)=CC(O)CC2(C)C)C(C)(C)C1

InChI Identifier

InChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h13-14,16-17,19-20,27-36,38-42,52-54,59H,12,15,18,21-26,37,43-45H2,1-11H3

InChI Key

QDCQOKGGYSYLJF-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
Acer platanoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Octadecanoid
Fatty acid ester
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	10.36	ALOGPS
logP	15.27	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	281.21 m³·mol⁻¹	ChemAxon
Polarizability	106.38 Å³	ChemAxon
Number of Rings	2	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

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

78407207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate (NP0312110)

MOL for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

3D MOL for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

3D SDF for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

3D-SDF for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

PDB for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

3D PDB for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

SMILES for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

INCHI for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

Structure for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)

3D Structure for NP0312110 (4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl octadeca-9,12,15-trienoate)