NP-MRD: Showing NP-Card for 3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid (NP0200977)

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Record Information

Version

2.0

Created at

2022-09-04 19:55:58 UTC

Updated at

2022-09-04 19:55:58 UTC

NP-MRD ID

NP0200977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid

Description

Malonic acid 1-[1-O-(2-methyl-5-isopropylphenyl)-2-O-[6-O-(3-oxo-3-hydroxypropionyl)-beta-D-glucopyranosyl]-6-deoxy-beta-D-glucopyranose-6-yl] ester belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid is found in Monarda punctata. Based on a literature review very few articles have been published on Malonic acid 1-[1-O-(2-methyl-5-isopropylphenyl)-2-O-[6-O-(3-oxo-3-hydroxypropionyl)-beta-D-glucopyranosyl]-6-deoxy-beta-D-glucopyranose-6-yl] ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221552D          

 45 47  0  0  1  0            999 V2000
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    2.8875    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
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 31 40  1  0  0  0  0
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 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042221552D          

 45 47  0  0  1  0            999 V2000
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   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    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
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  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    6.1875    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
    0.7145    3.7125    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
   -0.7145    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  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  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
   -1.4289    1.6500    0.0000 C   0  0  2  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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   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
    2.1434    1.2375    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    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  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    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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 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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0200977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC=C(C)C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O17/c1-11(2)13-5-4-12(3)14(6-13)42-28-26(24(38)22(36)16(44-28)10-41-20(34)8-18(31)32)45-27-25(39)23(37)21(35)15(43-27)9-40-19(33)7-17(29)30/h4-6,11,15-16,21-28,35-39H,7-10H2,1-3H3,(H,29,30)(H,31,32)/t15-,16-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1

> <INCHI_KEY>
IKYFJEUICLQXDZ-VXKCKFGNSA-N

> <FORMULA>
C28H38O17

> <MOLECULAR_WEIGHT>
646.595

> <EXACT_MASS>
646.210899764

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.30705297484671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-[2-methyl-5-(propan-2-yl)phenoxy]oxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
0.05591500799999944

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7373184749314086

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1348399686288224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490852749152376

> <JCHEM_POLAR_SURFACE_AREA>
265.2699999999999

> <JCHEM_REFRACTIVITY>
142.81980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic 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  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   12   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   31   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   29   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
Malonate 1-[1-O-(2-methyl-5-isopropylphenyl)-2-O-[6-O-(3-oxo-3-hydroxypropionyl)-b-D-glucopyranosyl]-6-deoxy-b-D-glucopyranose-6-yl] ester	Generator
Malonate 1-[1-O-(2-methyl-5-isopropylphenyl)-2-O-[6-O-(3-oxo-3-hydroxypropionyl)-beta-D-glucopyranosyl]-6-deoxy-beta-D-glucopyranose-6-yl] ester	Generator
Malonate 1-[1-O-(2-methyl-5-isopropylphenyl)-2-O-[6-O-(3-oxo-3-hydroxypropionyl)-β-D-glucopyranosyl]-6-deoxy-β-D-glucopyranose-6-yl] ester	Generator
Malonic acid 1-[1-O-(2-methyl-5-isopropylphenyl)-2-O-[6-O-(3-oxo-3-hydroxypropionyl)-b-D-glucopyranosyl]-6-deoxy-b-D-glucopyranose-6-yl] ester	Generator
Malonic acid 1-[1-O-(2-methyl-5-isopropylphenyl)-2-O-[6-O-(3-oxo-3-hydroxypropionyl)-β-D-glucopyranosyl]-6-deoxy-β-D-glucopyranose-6-yl] ester	Generator

Chemical Formula

C₂₈H₃₈O₁₇

Average Mass

646.5950 Da

Monoisotopic Mass

646.21090 Da

IUPAC Name

3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-[2-methyl-5-(propan-2-yl)phenoxy]oxan-2-yl]methoxy}-3-oxopropanoic acid

Traditional Name

3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=C(C)C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)=C1

InChI Identifier

InChI=1S/C28H38O17/c1-11(2)13-5-4-12(3)14(6-13)42-28-26(24(38)22(36)16(44-28)10-41-20(34)8-18(31)32)45-27-25(39)23(37)21(35)15(43-27)9-40-19(33)7-17(29)30/h4-6,11,15-16,21-28,35-39H,7-10H2,1-3H3,(H,29,30)(H,31,32)/t15-,16-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1

InChI Key

IKYFJEUICLQXDZ-VXKCKFGNSA-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
Monarda punctata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Tetracarboxylic acid or derivatives
Disaccharide
O-glycosyl compound
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
Phenoxy compound
Phenol ether
Toluene
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.056	ChemAxon
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	265.27 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	142.82 m³·mol⁻¹	ChemAxon
Polarizability	63.31 Å³	ChemAxon
Number of Rings	3	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

C00056997

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

49817854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid (NP0200977)

MOL for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D MOL for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D SDF for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D-SDF for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

PDB for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D PDB for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

SMILES for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

INCHI for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

Structure for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)

3D Structure for NP0200977 (3-{[(2r,3s,4s,5r,6s)-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(5-isopropyl-2-methylphenoxy)oxan-2-yl]methoxy}-3-oxopropanoic acid)