NP-MRD: Showing NP-Card for 2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0244330)

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Record Information

Version

2.0

Created at

2022-09-07 05:06:09 UTC

Updated at

2022-09-07 05:06:09 UTC

NP-MRD ID

NP0244330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[13-(4-Hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on 2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207062D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072207062D          

 39 40  0  0  0  0            999 V2000
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   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 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
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C)C(CC=C(C)CC=CC(C)=CC(C)C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H45NO8/c1-8-19(4)29(39-30-28(36)27(35)26(34)24(16-32)38-30)20(5)14-18(3)11-9-10-17(2)12-13-22-21(6)23(33)15-25(31-22)37-7/h8-9,11-12,14-15,20,24,26-30,32,34-36H,10,13,16H2,1-7H3,(H,31,33)

> <INCHI_KEY>
YOABQWAFUPWWEW-UHFFFAOYSA-N

> <FORMULA>
C30H45NO8

> <MOLECULAR_WEIGHT>
547.689

> <EXACT_MASS>
547.314517413

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.91632738629304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
3.7701003539999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.215306111530555

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.335753554997593

> <JCHEM_PKA_STRONGEST_BASIC>
1.8039944329819948

> <JCHEM_POLAR_SURFACE_AREA>
141.73000000000002

> <JCHEM_REFRACTIVITY>
153.24210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <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  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -17.338  -0.770   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₅NO₈

Average Mass

547.6890 Da

Monoisotopic Mass

547.31452 Da

IUPAC Name

2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C)C(CC=C(C)CC=CC(C)=CC(C)C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC)=N1

InChI Identifier

InChI=1S/C30H45NO8/c1-8-19(4)29(39-30-28(36)27(35)26(34)24(16-32)38-30)20(5)14-18(3)11-9-10-17(2)12-13-22-21(6)23(33)15-25(31-22)37-7/h8-9,11-12,14-15,20,24,26-30,32,34-36H,10,13,16H2,1-7H3,(H,31,33)

InChI Key

YOABQWAFUPWWEW-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Farsesane sesquiterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methylpyridine
Alkyl aryl ether
Hydroxypyridine
Fatty acyl
Monosaccharide
Oxane
Pyridine
Heteroaromatic compound
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3.77	ChemAxon
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	153.24 m³·mol⁻¹	ChemAxon
Polarizability	60.92 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

163069884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0244330)

MOL for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0244330 (2-{[13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)