NP-MRD: Showing NP-Card for [(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid (NP0280633)

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Record Information

Version

2.0

Created at

2022-09-09 06:32:24 UTC

Updated at

2022-09-09 06:32:24 UTC

NP-MRD ID

NP0280633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

Description

[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid 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. [(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid is found in Babiana stricta. Based on a literature review very few articles have been published on [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208322D          

 50 54  0  0  1  0            999 V2000
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  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
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  9 55  1  0
M  CHG  2  26   1  28  -1
M  END


  Mrv1652309092208322D          

 50 54  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579    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
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  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
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0329   -4.9500    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  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
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  6 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
NP0280633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[S+](O)([O-])=O)=CC(=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O20S/c1-42-15-3-10(4-16(43-2)20(15)33)26-17(46-28-25(38)23(36)21(34)18(8-30)47-28)7-12-13(44-26)5-11(32)6-14(12)45-29-27(49-50(39,40)41)24(37)22(35)19(9-31)48-29/h3-7,18-19,21-25,27-31,34-38H,8-9H2,1-2H3,(H2-,32,33,39,40,41)/t18-,19+,21-,22-,23-,24+,25-,27-,28-,29-/m1/s1

> <INCHI_KEY>
WIVYCQCHGSRGGN-JWMIYXQLSA-N

> <FORMULA>
C29H34O20S

> <MOLECULAR_WEIGHT>
734.63

> <EXACT_MASS>
734.136414669

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
67.65910246020755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-4.683140962209279

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.275615470091709

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989699389032822

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953659222363

> <JCHEM_POLAR_SURFACE_AREA>
313.11

> <JCHEM_REFRACTIVITY>
164.632

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       5.335  -9.240   0.000  0.00  0.00           S+1
HETATM   27  O   UNK     0       6.875  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0       3.795  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   13    8   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    6   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45    5   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3R,4S,5S,6S)-4,5-Dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonate	Generator
[(2S,3R,4S,5S,6S)-4,5-Dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulphonate	Generator
[(2S,3R,4S,5S,6S)-4,5-Dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₉H₃₄O₂₀S

Average Mass

734.6300 Da

Monoisotopic Mass

734.13641 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[S+](O)([O-])=O)=CC(=O)C=C2O1

InChI Identifier

InChI=1S/C29H34O20S/c1-42-15-3-10(4-16(43-2)20(15)33)26-17(46-28-25(38)23(36)21(34)18(8-30)47-28)7-12-13(44-26)5-11(32)6-14(12)45-29-27(49-50(39,40)41)24(37)22(35)19(9-31)48-29/h3-7,18-19,21-25,27-31,34-38H,8-9H2,1-2H3,(H2-,32,33,39,40,41)/t18-,19+,21-,22-,23-,24+,25-,27-,28-,29-/m1/s1

InChI Key

WIVYCQCHGSRGGN-JWMIYXQLSA-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
Babiana stricta	LOTUS Database	35616633

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
3p-methoxyflavonoid-skeleton
Monohydroxyflavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Cyclic ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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

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

163191435

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid (NP0280633)

MOL for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D MOL for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D SDF for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D-SDF for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

PDB for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D PDB for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

SMILES for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

INCHI for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

Structure for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)

3D Structure for NP0280633 ([(2s,3r,4s,5s,6s)-4,5-dihydroxy-2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid)