NP-MRD: Showing NP-Card for (4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one (NP0204071)

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Record Information

Version

2.0

Created at

2022-09-04 23:40:50 UTC

Updated at

2022-09-04 23:40:50 UTC

NP-MRD ID

NP0204071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one

Description

Swertiapunimarin 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. (4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one is found in Gentiana olivieri, Swertia japonica and Swertia punicea. (4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one was first documented in 1993 (PMID: 8285054). Swertiapunimarin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272006312D          

 38 41  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309272006312D          

 38 41  0  0  0  0            999 V2000
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 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 20  1  1  1  0  0  0
 25  3  1  6  0  0  0
 19 22  1  0  0  0  0
 16 21  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32 37  1  0  0  0  0
 36 37  1  0  0  0  0
 32  5  1  6  0  0  0
 36  6  1  6  0  0  0
 35 10  1  1  0  0  0
 34  9  1  6  0  0  0
 33  8  1  1  0  0  0
  3 27  1  0  0  0  0
 27 14  1  6  0  0  0
 29  4  1  1  0  0  0
 30 13  1  6  0  0  0
 31 12  1  1  0  0  0
 26 11  1  6  0  0  0
 21 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0204071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@@H]2OC=C3C(=O)OCC[C@@]3([H])[C@H]2C=C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2/t8-,9+,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1

> <INCHI_KEY>
LILOLDYAQAFVGN-DFOQSZTGSA-N

> <FORMULA>
C22H32O14

> <MOLECULAR_WEIGHT>
520.484

> <EXACT_MASS>
520.17920571

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.3292513436449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.900030376

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431199982993359

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908771819236783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
113.86129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8663.3108672.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.6458673.560   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8665.9778671.243   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8668.6458666.617   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8669.9798665.848   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8672.6508661.222   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8673.9848661.991   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8667.3078664.306   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8667.3078661.222   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8669.9798659.680   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8668.6458672.785   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8671.3178671.243   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8671.3178668.159   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0    8667.3118672.018   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0    8660.6438666.598   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8660.6438671.236   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8659.3098670.466   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8659.3098668.926   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8660.6438668.156   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8663.3098671.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8661.9768670.466   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.9768668.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8663.3098668.156   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8664.6438668.926   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8664.6438670.466   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8668.6468671.244   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8667.3138670.474   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8667.3138668.933   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8668.6468668.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8669.9808668.933   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8669.9808670.474   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8669.9798664.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8668.6458663.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8668.6458661.993   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8669.9798661.223   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8671.3138661.993   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0    8671.3138663.533   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0    8661.9768672.006   0.000  0.00  0.00           H+0
CONECT    1    2   20                                                       
CONECT    2    1                                                            
CONECT    3   25   27                                                       
CONECT    4    5   29                                                       
CONECT    5    4   32                                                       
CONECT    6    7   36                                                       
CONECT    7    6                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   35                                                            
CONECT   11   26                                                            
CONECT   12   31                                                            
CONECT   13   30                                                            
CONECT   14   27                                                            
CONECT   15   19                                                            
CONECT   16   17   21                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   22                                                  
CONECT   20   21   25    1                                                  
CONECT   21   20   22   16   38                                             
CONECT   22   21   23   19                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   20   24    3                                                  
CONECT   26   27   31   11                                                  
CONECT   27   26   28    3   14                                             
CONECT   28   27   29                                                       
CONECT   29   30   28    4                                                  
CONECT   30   29   31   13                                                  
CONECT   31   26   30   12                                                  
CONECT   32   33   37    5                                                  
CONECT   33   32   34    8                                                  
CONECT   34   33   35    9                                                  
CONECT   35   34   36   10                                                  
CONECT   36   35   37    6                                                  
CONECT   37   32   36                                                       
CONECT   38   21                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
6'-O-Glucopyranosyl-sweroside	MeSH
6'-O-Glucopyranosylsweroside	MeSH
6'-O-beta-D-Glucopyranosylsweroside	PhytoBank
6'-O-β-D-Glucopyranosylsweroside	PhytoBank
6’-O-β-D-Glucopyranosylsweroside	PhytoBank
6'-O-beta-D-Glucosylsweroside	PhytoBank
6'-O-β-D-Glucosylsweroside	PhytoBank
6’-O-β-D-Glucosylsweroside	PhytoBank
6’-O-Glucopyranosylsweroside	PhytoBank
6'-O-Glucosylsweroside	PhytoBank
6’-O-Glucosylsweroside	PhytoBank

Chemical Formula

C₂₂H₃₂O₁₄

Average Mass

520.4840 Da

Monoisotopic Mass

520.17921 Da

IUPAC Name

(4aS,5R,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

Traditional Name

(4aS,5R,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@H]2OC=C3C(=O)OCC[C@@]3([H])[C@H]2C=C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2/t8-,9+,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1

InChI Key

LILOLDYAQAFVGN-DFOQSZTGSA-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
Gentiana olivieri	LOTUS Database	35616633
Swertia japonica	LOTUS Database	35616633
Swertia punicea	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

Disaccharide
O-glycosyl compound
Delta valerolactone
Delta_valerolactone
Oxane
Vinylogous ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	-1.8	ALOGPS
logP	-2.9	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.86 m³·mol⁻¹	ChemAxon
Polarizability	49.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

167075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tan P, Liu YL, Hou CY: [Swertiapunimarin from Swertia punicea Hemsl]. Yao Xue Xue Bao. 1993;28(7):522-5. [PubMed:8285054 ]
LOTUS database [Link]

Showing NP-Card for (4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one (NP0204071)

MOL for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

3D MOL for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

3D SDF for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

3D-SDF for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

PDB for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

3D PDB for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

SMILES for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

INCHI for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

Structure for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)

3D Structure for NP0204071 ((4as,5r,6s)-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-1-one)