NP-MRD: Showing NP-Card for Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside (NP0053939)

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Record Information

Version

1.0

Created at

2022-04-28 00:26:54 UTC

Updated at

2022-04-28 00:26:54 UTC

NP-MRD ID

NP0053939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside

Description

[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside is found in Calluna vulgaris . Based on a literature review very few articles have been published on [(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202262D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282202262D          

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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6282   -6.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1787   -6.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5912   -5.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0392   -5.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -5.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -6.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -6.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -6.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -5.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -7.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -7.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -6.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -5.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -7.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  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  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 16 39  1  6  0  0  0
 15 40  1  1  0  0  0
 14 41  1  6  0  0  0
  8 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
  3 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H34O19/c1-11(33)44-10-21-28(46-12(2)34)30(47-13(3)35)32(50-21)45-9-20-23(40)25(42)26(43)31(49-20)51-29-24(41)22-18(39)7-15(36)8-19(22)48-27(29)14-4-5-16(37)17(38)6-14/h4-8,20-21,23,25-26,28,30-32,36-40,42-43H,9-10H2,1-3H3/t20-,21-,23-,25+,26-,28-,30+,31+,32+/m1/s1

> <INCHI_KEY>
SPRJCDJDRBHCDG-QNPRFTCUSA-N

> <FORMULA>
C32H34O19

> <MOLECULAR_WEIGHT>
722.605

> <EXACT_MASS>
722.169428875

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63920919164174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.03804023133333423

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872520952503872

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405534096931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860464291127

> <JCHEM_POLAR_SURFACE_AREA>
283.73

> <JCHEM_REFRACTIVITY>
163.1808

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.173 -11.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.334 -11.862   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.104 -10.528   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.073  -9.384   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.635 -10.367   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.540 -11.613   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.072 -11.452   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.977 -12.698   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.698 -10.045   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.960 -13.269   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.055 -14.514   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.477 -14.354   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.681 -15.921   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.317 -12.572   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.782 -12.096   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.102 -10.590   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.926 -13.127   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   40                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   22   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   16                                                            
CONECT   40   15                                                            
CONECT   41   14                                                            
CONECT   42    8   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46                                                            
CONECT   49   45                                                            
CONECT   50    3                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5S)-3,4-Bis(acetyloxy)-5-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₂H₃₄O₁₉

Average Mass

722.6050 Da

Monoisotopic Mass

722.16943 Da

IUPAC Name

[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C32H34O19/c1-11(33)44-10-21-28(46-12(2)34)30(47-13(3)35)32(50-21)45-9-20-23(40)25(42)26(43)31(49-20)51-29-24(41)22-18(39)7-15(36)8-19(22)48-27(29)14-4-5-16(37)17(38)6-14/h4-8,20-21,23,25-26,28,30-32,36-40,42-43H,9-10H2,1-3H3/t20-,21-,23-,25+,26-,28-,30+,31+,32+/m1/s1

InChI Key

SPRJCDJDRBHCDG-QNPRFTCUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Calluna vulgaris	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Tricarboxylic acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.01	ALOGPS
logP	0.038	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	283.73 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.18 m³·mol⁻¹	ChemAxon
Polarizability	67.64 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

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

163085071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside (NP0053939)

MOL for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

3D MOL for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

3D SDF for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

3D-SDF for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

PDB for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

3D PDB for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

SMILES for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

INCHI for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

Structure for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)

3D Structure for NP0053939 (Quercetin 3-(2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl)(1->6)-glucoside)