NP-MRD: Showing NP-Card for (3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate (NP0259829)

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Record Information

Version

2.0

Created at

2022-09-08 01:49:44 UTC

Updated at

2022-09-08 01:49:44 UTC

NP-MRD ID

NP0259829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate

Description

R-(+)-Marmin-6'-palmitate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). (3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate is found in Aegle marmelos. Based on a literature review very few articles have been published on R-(+)-Marmin-6'-palmitate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203492D          

 41 42  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082203492D          

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   14.9756  -13.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7327  -13.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3951  -12.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1522  -13.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8146  -12.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5717  -13.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2341  -12.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9912  -12.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0858  -13.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6536  -12.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4107  -12.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0731  -12.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8302  -12.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4927  -12.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3980  -11.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2497  -12.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9122  -11.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8175  -11.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4800  -10.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3853   -9.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0478   -9.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8048   -9.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4673   -9.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2244   -9.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3190  -10.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0761  -10.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6565  -10.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8995  -10.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2370  -10.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5053  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6858  -13.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3249  -13.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6000  -14.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 27 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H](CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(36)41-32(35(3,4)38)23-19-28(2)25-26-39-30-22-20-29-21-24-34(37)40-31(29)27-30/h20-22,24-25,27,32,38H,5-19,23,26H2,1-4H3/b28-25+/t32-/m1/s1

> <INCHI_KEY>
XXIJAXDMARSSBX-KEDDETGJSA-N

> <FORMULA>
C35H54O6

> <MOLECULAR_WEIGHT>
570.811

> <EXACT_MASS>
570.392039459

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.48066196143432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate

> <JCHEM_LOGP>
9.427263806000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.302266267675268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.103988734518837

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
166.87160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate

> <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      17.355 -25.716   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.769 -26.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.418 -26.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.655 -25.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.068 -25.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.305 -24.798   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.718 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.954 -24.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.368 -25.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.604 -24.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.017 -24.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.254 -23.880   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.667 -24.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.904 -23.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.317 -24.186   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.494 -25.716   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      38.553 -23.268   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      39.967 -23.880   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.203 -22.962   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.616 -23.574   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.853 -22.656   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.676 -21.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.266 -23.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.503 -22.350   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      46.326 -20.820   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      47.563 -19.903   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.386 -18.373   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.623 -17.455   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.036 -18.067   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      51.272 -17.149   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      52.685 -17.761   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      52.862 -19.291   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      54.275 -19.903   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      51.626 -20.209   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      50.212 -19.597   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.976 -20.515   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.143 -25.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.613 -25.587   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.673 -25.233   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      40.320 -26.940   0.000  0.00  0.00           O+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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   27                                                       
CONECT   38   19   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
R-(+)-Marmin-6'-palmitic acid	Generator

Chemical Formula

C₃₅H₅₄O₆

Average Mass

570.8110 Da

Monoisotopic Mass

570.39204 Da

IUPAC Name

(3R,6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate

Traditional Name

(3R,6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1)C(C)(C)O

InChI Identifier

InChI=1S/C35H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(36)41-32(35(3,4)38)23-19-28(2)25-26-39-30-22-20-29-21-24-34(37)40-31(29)27-30/h20-22,24-25,27,32,38H,5-19,23,26H2,1-4H3/b28-25+/t32-/m1/s1

InChI Key

XXIJAXDMARSSBX-KEDDETGJSA-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
Aegle marmelos	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Phenol ether
Alkyl aryl ether
Fatty acid ester
Pyranone
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Tertiary alcohol
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen 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	9.43	ChemAxon
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	166.87 m³·mol⁻¹	ChemAxon
Polarizability	70.48 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

29405840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71584689

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate (NP0259829)

MOL for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

3D MOL for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

3D SDF for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

3D-SDF for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

PDB for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

3D PDB for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

SMILES for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

INCHI for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

Structure for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)

3D Structure for NP0259829 ((3r,6e)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl hexadecanoate)