NP-MRD: Showing NP-Card for (3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one (NP0160905)

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Record Information

Version

2.0

Created at

2022-09-02 18:58:15 UTC

Updated at

2022-09-02 18:58:15 UTC

NP-MRD ID

NP0160905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one

Description

3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside 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. 3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220582D          

 40 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022220582D          

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   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  1  0  0  0
  4 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0160905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=CC=C(C=C3)[C@@H]3CC4=CC=CC(O)=C4C(=O)O3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O13/c1-11-19(30)21(32)22(33)26(36-11)40-24-20(31)17(10-28)39-27(23(24)34)37-14-7-5-12(6-8-14)16-9-13-3-2-4-15(29)18(13)25(35)38-16/h2-8,11,16-17,19-24,26-34H,9-10H2,1H3/t11-,16-,17+,19-,20+,21+,22+,23+,24-,26-,27+/m0/s1

> <INCHI_KEY>
KAWWUODRABPWGU-YNZOJGRDSA-N

> <FORMULA>
C27H32O13

> <MOLECULAR_WEIGHT>
564.54

> <EXACT_MASS>
564.18429109

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.01445221019956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-(4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.6517270579999999

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.943068229507785

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.645004539201734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981099567710814

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
132.65150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   15                                                       
CONECT   27   14   28                                                       
CONECT   28   27   11                                                       
CONECT   29    9   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30    6   34                                                  
CONECT   34   33                                                            
CONECT   35    4   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    2   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
3S-Hydrangenol 4'-O-a-L-rhamnopyranoysl-(1->3)-b-D-glucopyranoside	Generator
3S-Hydrangenol 4'-O-α-L-rhamnopyranoysl-(1->3)-β-D-glucopyranoside	Generator

Chemical Formula

C₂₇H₃₂O₁₃

Average Mass

564.5400 Da

Monoisotopic Mass

564.18429 Da

IUPAC Name

(3S)-3-(4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

(3S)-3-(4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=CC=C(C=C3)[C@@H]3CC4=CC=CC(O)=C4C(=O)O3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H32O13/c1-11-19(30)21(32)22(33)26(36-11)40-24-20(31)17(10-28)39-27(23(24)34)37-14-7-5-12(6-8-14)16-9-13-3-2-4-15(29)18(13)25(35)38-16/h2-8,11,16-17,19-24,26-34H,9-10H2,1H3/t11-,16-,17+,19-,20+,21+,22+,23+,24-,26-,27+/m0/s1

InChI Key

KAWWUODRABPWGU-YNZOJGRDSA-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
O-glycosyl compound
Disaccharide
Benzopyran
Isochromane
2-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:68124 )
disaccharide derivative (CHEBI:68124 )
dihydroisocoumarins (CHEBI:68124 )

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	-0.07	ALOGPS
logP	0.65	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.65 m³·mol⁻¹	ChemAxon
Polarizability	56.01 Å³	ChemAxon
Number of Rings	5	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

26633642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53359350

PDB ID

Not Available

ChEBI ID

68124

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one (NP0160905)

MOL for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

3D MOL for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

3D SDF for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

3D-SDF for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

PDB for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

3D PDB for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

SMILES for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

INCHI for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

Structure for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)

3D Structure for NP0160905 ((3s)-3-(4-{[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-8-hydroxy-3,4-dihydro-2-benzopyran-1-one)