NP-MRD: Showing NP-Card for (4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one (NP0278614)

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Record Information

Version

2.0

Created at

2022-09-09 03:42:32 UTC

Updated at

2022-09-09 03:42:32 UTC

NP-MRD ID

NP0278614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one

Description

(4AR,5R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1S,3S)-3-methyl-8-oxo-1H,3H,4H,5H,6H,8H-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one is found in Swertia leducii. Based on a literature review very few articles have been published on (4aR,5R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1S,3S)-3-methyl-8-oxo-1H,3H,4H,5H,6H,8H-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205422D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092205422D          

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   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
  4 29  1  0  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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0278614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC2=C([C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4OC=C5C(=O)OCC[C@@]5(O)[C@H]4C=C)[C@H](O)[C@H]3O)O1)C(=O)OCC2

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-3-13-22(34-10-14-20(29)33-7-5-25(13,14)31)38-24-18(28)17(27)19(15(9-26)36-24)37-23-16-12(8-11(2)35-23)4-6-32-21(16)30/h3,10-11,13,15,17-19,22-24,26-28,31H,1,4-9H2,2H3/t11-,13-,15+,17+,18+,19+,22-,23-,24-,25+/m0/s1

> <INCHI_KEY>
PHYGQKMPRRTNQO-OXWYOFONSA-N

> <FORMULA>
C25H32O13

> <MOLECULAR_WEIGHT>
540.518

> <EXACT_MASS>
540.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.08755083470632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,5R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1S,3S)-3-methyl-8-oxo-1H,3H,4H,5H,6H,8H-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

> <JCHEM_LOGP>
-0.5331436763333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.236046049209431

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.232278625501246

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813859330504764

> <JCHEM_POLAR_SURFACE_AREA>
179.67

> <JCHEM_REFRACTIVITY>
123.94609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1S,3S)-3-methyl-8-oxo-1H,3H,4H,5H,6H-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3H,4H,5H,6H-pyrano[3,4-c]pyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18                                                       
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    6   28                                                  
CONECT   28   27                                                            
CONECT   29    4   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   31    3   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₁₃

Average Mass

540.5180 Da

Monoisotopic Mass

540.18429 Da

IUPAC Name

(4aR,5R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1S,3S)-3-methyl-8-oxo-1H,3H,4H,5H,6H,8H-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

Traditional Name

(4aR,5R,6S)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1S,3S)-3-methyl-8-oxo-1H,3H,4H,5H,6H-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3H,4H,5H,6H-pyrano[3,4-c]pyran-1-one

CAS Registry Number

Not Available

SMILES

C[C@H]1CC2=C([C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4OC=C5C(=O)OCC[C@@]5(O)[C@H]4C=C)[C@H](O)[C@H]3O)O1)C(=O)OCC2

InChI Identifier

InChI=1S/C25H32O13/c1-3-13-22(34-10-14-20(29)33-7-5-25(13,14)31)38-24-18(28)17(27)19(15(9-26)36-24)37-23-16-12(8-11(2)35-23)4-6-32-21(16)30/h3,10-11,13,15,17-19,22-24,26-28,31H,1,4-9H2,2H3/t11-,13-,15+,17+,18+,19+,22-,23-,24-,25+/m0/s1

InChI Key

PHYGQKMPRRTNQO-OXWYOFONSA-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
Swertia leducii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Delta valerolactone
Dihydropyranone
Delta_valerolactone
Dicarboxylic acid or derivatives
Pyran
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.53	ChemAxon
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.95 m³·mol⁻¹	ChemAxon
Polarizability	53.09 Å³	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

163036486

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one (NP0278614)

MOL for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

3D MOL for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

3D SDF for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

3D-SDF for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

PDB for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

3D PDB for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

SMILES for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

INCHI for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

Structure for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)

3D Structure for NP0278614 ((4ar,5r,6s)-6-{[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1s,3s)-3-methyl-8-oxo-1h,3h,4h,5h,6h-pyrano[3,4-c]pyran-1-yl]oxy}oxan-2-yl]oxy}-5-ethenyl-4a-hydroxy-3h,4h,5h,6h-pyrano[3,4-c]pyran-1-one)