NP-MRD: Showing NP-Card for 4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid (NP0191049)

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Record Information

Version

2.0

Created at

2022-09-04 07:51:31 UTC

Updated at

2022-09-04 07:51:32 UTC

NP-MRD ID

NP0191049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid

Description

4-{[(2S,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid is found in Beta vulgaris. Based on a literature review very few articles have been published on 4-{[(2S,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209512D          

 49 53  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.5749   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042209512D          

 49 53  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  2  0  0  0  0
 22 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  6  0  0  0
 12 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0191049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@@H](COC(=O)CCC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O18/c32-9-17-23(40)26(43)30(49-31-27(44)25(42)24(41)18(48-31)10-45-20(39)6-5-19(37)38)29(47-17)22-14(35)7-13(34)21-15(36)8-16(46-28(21)22)11-1-3-12(33)4-2-11/h1-4,7-8,17-18,23-27,29-35,40-44H,5-6,9-10H2,(H,37,38)/t17-,18+,23-,24-,25+,26+,27-,29+,30-,31+/m1/s1

> <INCHI_KEY>
PBCOPNZOZGMTGD-CIHCRLMHSA-N

> <FORMULA>
C31H34O18

> <MOLECULAR_WEIGHT>
694.595

> <EXACT_MASS>
694.174514255

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.08675597509077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2S,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid

> <JCHEM_LOGP>
-1.555479259666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.173972389380912

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.661138709979924

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490851419171886

> <JCHEM_POLAR_SURFACE_AREA>
299.65999999999997

> <JCHEM_REFRACTIVITY>
158.49030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2S,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      25.340  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.341  -1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.676  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      36.009  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676 -10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      33.342 -13.090   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      32.008 -10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.008  -9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      32.008  -6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      29.341  -6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      25.340  -3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      28.007   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   48                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   35                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   26   35                                                       
CONECT   35   34   16   22                                                  
CONECT   36   15   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   14   43                                                  
CONECT   43   42                                                            
CONECT   44   12   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   10   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
4-{[(2S,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoate	Generator

Chemical Formula

C₃₁H₃₄O₁₈

Average Mass

694.5950 Da

Monoisotopic Mass

694.17451 Da

IUPAC Name

Traditional Name

4-{[(2S,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@@H](COC(=O)CCC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C31H34O18/c32-9-17-23(40)26(43)30(49-31-27(44)25(42)24(41)18(48-31)10-45-20(39)6-5-19(37)38)29(47-17)22-14(35)7-13(34)21-15(36)8-16(46-28(21)22)11-1-3-12(33)4-2-11/h1-4,7-8,17-18,23-27,29-35,40-44H,5-6,9-10H2,(H,37,38)/t17-,18+,23-,24-,25+,26+,27-,29+,30-,31+/m1/s1

InChI Key

PBCOPNZOZGMTGD-CIHCRLMHSA-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
Beta vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Saccharolipid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Pyranone
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Dialkyl ether
Primary alcohol
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	-1.6	ChemAxon
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	158.49 m³·mol⁻¹	ChemAxon
Polarizability	65.09 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

162851671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid (NP0191049)

MOL for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

3D MOL for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

3D SDF for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

3D-SDF for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

PDB for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

3D PDB for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

SMILES for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

INCHI for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

Structure for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)

3D Structure for NP0191049 (4-{[(2s,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acid)