NP-MRD: Showing NP-Card for 1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone (NP0249513)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 12:05:15 UTC

Updated at

2022-09-07 12:05:15 UTC

NP-MRD ID

NP0249513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone

Description

1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethan-1-one 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. 1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone is found in Sargentodoxa cuneata. Based on a literature review very few articles have been published on 1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethan-1-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072214052D          

 32 34  0  0  1  0            999 V2000
   -2.3322   -2.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -3.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -5.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255   -0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    0.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4748    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5887    4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    4.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1661    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -0.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1360   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4648   -1.8327    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  2  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
  6  8  2  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END


  Mrv1652309072214052D          

 32 34  0  0  1  0            999 V2000
   -2.3322   -2.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -3.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -5.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255   -0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    0.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4748    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5887    4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    4.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1661    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -0.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1360   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4648   -1.8327    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  2  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
  6  8  2  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0249513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@H](CO[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O12/c1-9(22)10-3-4-11(12(5-10)28-2)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3/t13-,14-,15+,16-,17-,18-,19+,20+/m1/s1

> <INCHI_KEY>
MKRWWSNBWNFVDX-WYZVAZFISA-N

> <FORMULA>
C20H28O12

> <MOLECULAR_WEIGHT>
460.432

> <EXACT_MASS>
460.158076342

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48746591677798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethan-1-one

> <JCHEM_LOGP>
-2.4749104059999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.311594524122668

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7016834644613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
103.71950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone

> <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      -4.353  -5.311   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.448  -6.557   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.917  -6.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.011  -7.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.520  -7.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.425  -8.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.957  -8.566   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.799 -10.133   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.147  -6.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.241  -4.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.290  -4.989   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.195  -3.743   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.569  -2.336   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.474  -1.090   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.848   0.317   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.753   1.562   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.127   2.969   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.032   4.215   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.572   4.215   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.048   5.680   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.832   7.729   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.771   7.729   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.247   9.194   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.556   5.680   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.091   6.156   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.316   0.478   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.310   1.884   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.589  -0.768   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.120  -0.607   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.037  -2.175   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.868  -3.421   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21   18   26                                                  
CONECT   26   25                                                            
CONECT   27   15   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   13   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₁₂

Average Mass

460.4320 Da

Monoisotopic Mass

460.15808 Da

IUPAC Name

1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethan-1-one

Traditional Name

1-(4-{[(2S,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O[C@@H]1O[C@H](CO[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)=O

InChI Identifier

InChI=1S/C20H28O12/c1-9(22)10-3-4-11(12(5-10)28-2)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3/t13-,14-,15+,16-,17-,18-,19+,20+/m1/s1

InChI Key

MKRWWSNBWNFVDX-WYZVAZFISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sargentodoxa cuneata	LOTUS Database	35616633

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
Alkyl-phenylketone
O-glycosyl compound
Disaccharide
Acetophenone
Phenylketone
Phenoxy compound
Phenol ether
Benzoyl
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Tertiary alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Alcohol
Primary 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
logP	-2.5	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.72 m³·mol⁻¹	ChemAxon
Polarizability	44.49 Å³	ChemAxon
Number of Rings	3	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

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

163188526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone (NP0249513)

MOL for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

3D MOL for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

3D SDF for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

3D-SDF for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

PDB for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

3D PDB for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

SMILES for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

INCHI for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

Structure for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)

3D Structure for NP0249513 (1-(4-{[(2s,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)ethanone)