NP-MRD: Showing NP-Card for 3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid (NP0307782)

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Record Information

Version

2.0

Created at

2022-09-11 01:09:33 UTC

Updated at

2022-09-11 01:09:33 UTC

NP-MRD ID

NP0307782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid

Description

Matteuorienate b belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on Matteuorienate b.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203092D          

 42 45  0  0  1  0            999 V2000
   -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 C   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
    0.7145   -1.2375    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
    0.0000   -0.0000    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
   -0.7145   -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  2  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
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  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
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  2  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
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
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 30 31  1  1  0  0  0
  6 32  1  0  0  0  0
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 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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   -4.6038    1.9698    3.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    0.5204    1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -0.2664    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -0.3290    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -1.1795    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.3444    2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    0.2501    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    1.1404    1.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5741    3.6916    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1752    0.7129    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7148   -1.7803   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5329   -1.9106   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9297   -2.9625   -3.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4230   -2.9683   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 68  1  0
M  END


  Mrv1652309112203092D          

 42 45  0  0  1  0            999 V2000
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  2  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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  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
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0307782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=CC=C2)C(C)=C1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-8,17-18,23-25,28,34-38H,9-12H2,1-3H3,(H,31,32)/t17-,18+,23+,24-,25+,28-,29?/m0/s1

> <INCHI_KEY>
GFQPYMAACFELLT-IZPXHLOXSA-N

> <FORMULA>
C29H34O13

> <MOLECULAR_WEIGHT>
590.578

> <EXACT_MASS>
590.199941155

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.590304327322826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid

> <JCHEM_LOGP>
1.813677941

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.517457098082895

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753162401911189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
209.51

> <JCHEM_REFRACTIVITY>
142.18120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   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  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   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  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.462  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.542  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   13   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30                                                            
CONECT   32    6   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   33   41                                                       
CONECT   41   40    5   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
Matteuorienic acid b	Generator

Chemical Formula

C₂₉H₃₄O₁₃

Average Mass

590.5780 Da

Monoisotopic Mass

590.19994 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=CC=C2)C(C)=C1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H34O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-8,17-18,23-25,28,34-38H,9-12H2,1-3H3,(H,31,32)/t17-,18+,23+,24-,25+,28-,29?/m0/s1

InChI Key

GFQPYMAACFELLT-IZPXHLOXSA-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 flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Saccharolipid
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
Flavan
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014353

Chemspider ID

165839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

190959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid (NP0307782)

MOL for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

3D MOL for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

3D SDF for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

3D-SDF for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

PDB for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

3D PDB for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

SMILES for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

INCHI for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

Structure for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)

3D Structure for NP0307782 (3-hydroxy-3-methyl-5-oxo-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(2s)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid)