NP-MRD: Showing NP-Card for [(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate (NP0246313)

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Record Information

Version

2.0

Created at

2022-09-07 07:44:24 UTC

Updated at

2022-09-07 07:44:24 UTC

NP-MRD ID

NP0246313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate

Description

[(3S,4R,5R)-5-{[(2S,3S,4R,5R,6R)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on [(3S,4R,5R)-5-{[(2S,3S,4R,5R,6R)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209442D          

 41 44  0  0  1  0            999 V2000
    1.8803    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0041   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -3.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -3.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3059   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6551   -7.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3902   -1.1984    0.0000 C   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  2  0  0  0  0
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 38 39  1  6  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
  3 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072209442D          

 41 44  0  0  1  0            999 V2000
    1.8803    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6135  -11.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919  -11.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -9.6430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3563  -10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -8.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3148   -8.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -8.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6551   -7.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -5.4349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4058   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -1.1984    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 22 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  6  0  0  0
 15 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  6  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
  3 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(=O)OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@H](OC3=CC=C(OC)C(OC)=C3)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O14/c1-34-15-6-4-14(5-7-15)24(32)38-12-27(33)13-39-26(23(27)31)37-11-19-20(28)21(29)22(30)25(41-19)40-16-8-9-17(35-2)18(10-16)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3/t19-,20+,21+,22+,23-,25-,26+,27+/m0/s1

> <INCHI_KEY>
QUOVAFRRTGRBRV-DRLIHLDKSA-N

> <FORMULA>
C27H34O14

> <MOLECULAR_WEIGHT>
582.555

> <EXACT_MASS>
582.194855775

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.43768959988538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5R)-5-{[(2S,3S,4R,5R,6R)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate

> <JCHEM_LOGP>
0.14739939266666635

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.305493643502597

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.690305631874606

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859944314576

> <JCHEM_POLAR_SURFACE_AREA>
192.06

> <JCHEM_REFRACTIVITY>
136.06510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R)-5-{[(2S,3S,4R,5R,6R)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate

> <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       3.510   0.692   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.016   0.372   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.492  -1.093   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.998  -1.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.474  -2.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.444  -4.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.920  -5.486   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.426  -5.807   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.889  -6.631   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.365  -8.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.304  -8.096   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.581 -10.145   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.105 -11.610   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.565 -11.610   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.660 -12.856   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.286 -14.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.381 -15.508   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.007 -16.915   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.102 -18.161   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.728 -19.568   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.823 -20.814   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.449 -22.221   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.544 -23.467   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.013 -23.306   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.108 -24.552   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.734 -25.958   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.386 -21.899   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.145 -21.738   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.772 -20.331   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.292 -20.653   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.570 -18.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.665 -19.246   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.944 -16.593   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.588 -16.432   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.849 -15.347   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.223 -13.941   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.089 -10.145   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.624  -9.669   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.938  -3.702   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.462  -2.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   38                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   22                                                       
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37                                                  
CONECT   37   36                                                            
CONECT   38   15   11   39                                                  
CONECT   39   38                                                            
CONECT   40    6   41                                                       
CONECT   41   40    3                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
[(3S,4R,5R)-5-{[(2S,3S,4R,5R,6R)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoic acid	Generator

Chemical Formula

C₂₇H₃₄O₁₄

Average Mass

582.5550 Da

Monoisotopic Mass

582.19486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(=O)OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@H](OC3=CC=C(OC)C(OC)=C3)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C27H34O14/c1-34-15-6-4-14(5-7-15)24(32)38-12-27(33)13-39-26(23(27)31)37-11-19-20(28)21(29)22(30)25(41-19)40-16-8-9-17(35-2)18(10-16)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3/t19-,20+,21+,22+,23-,25-,26+,27+/m0/s1

InChI Key

QUOVAFRRTGRBRV-DRLIHLDKSA-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
P-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Methoxybenzene
Anisole
Phenol ether
Benzoyl
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
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

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

162873287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate (NP0246313)

MOL for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

3D MOL for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

3D SDF for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

3D-SDF for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

PDB for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

3D PDB for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

SMILES for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

INCHI for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

Structure for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)

3D Structure for NP0246313 ([(3s,4r,5r)-5-{[(2s,3s,4r,5r,6r)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate)