NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (NP0241834)

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Record Information

Version

2.0

Created at

2022-09-07 02:00:43 UTC

Updated at

2022-09-07 02:00:43 UTC

NP-MRD ID

NP0241834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Description

Oregonoside B belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is found in Alnus rubra. Based on a literature review very few articles have been published on Oregonoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204002D          

 47 50  0  0  1  0            999 V2000
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   -2.3517   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -3.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 46  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072204002D          

 47 50  0  0  1  0            999 V2000
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   -0.1913   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -5.4177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8889   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -6.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9690   -6.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -6.9768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8889   -7.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -6.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7314   -7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -6.0414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2715   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -3.0791    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  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  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  6  0  0  0
  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OC[C@H]1O[C@@H](O[C@@H](CCC2=CC=C(O)C(O)=C2)CC(=O)CCC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O14/c1-44-27-14-19(6-11-24(27)37)32(43)45-16-28-29(40)30(41)31(42)33(47-28)46-21(8-3-18-5-10-23(36)26(39)13-18)15-20(34)7-2-17-4-9-22(35)25(38)12-17/h4-6,9-14,21,28-31,33,35-42H,2-3,7-8,15-16H2,1H3/t21-,28+,29+,30-,31+,33+/m0/s1

> <INCHI_KEY>
CKFILZQQPAFMDJ-WDKLGUPCSA-N

> <FORMULA>
C33H38O14

> <MOLECULAR_WEIGHT>
658.653

> <EXACT_MASS>
658.226155904

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.80493274103594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_LOGP>
3.3713893696666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.265455245628818

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.734220986464816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092669935074

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
164.1611

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.918  -3.128   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.406  -3.419   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.902  -4.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.390  -5.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.886  -6.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.373  -6.912   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.365  -5.748   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.869  -8.367   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.357  -8.658   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.147 -10.113   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.659 -10.404   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.163 -11.859   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.676 -12.150   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.684 -10.986   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.180  -9.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.163  -7.785   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.651  -7.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.147  -6.039   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.155  -4.875   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.651  -3.419   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -5.166   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.676  -4.001   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.171  -6.621   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.196 -11.277   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.204 -10.113   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.700  -8.658   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.716 -10.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.725  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.237  -9.531   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.245  -8.367   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.757  -8.658   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.261 -10.113   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.774 -10.404   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.253 -11.277   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.757 -12.732   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.741 -10.986   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.155 -13.023   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.659 -14.479   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.357 -12.732   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.365 -13.897   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.861 -11.277   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.373 -10.986   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.894  -7.785   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.406  -7.494   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.910  -6.039   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.422  -5.748   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   14   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   12   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   10   43                                                  
CONECT   43   42                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₄

Average Mass

658.6530 Da

Monoisotopic Mass

658.22616 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)OC[C@H]1O[C@@H](O[C@@H](CCC2=CC=C(O)C(O)=C2)CC(=O)CCC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H38O14/c1-44-27-14-19(6-11-24(27)37)32(43)45-16-28-29(40)30(41)31(42)33(47-28)46-21(8-3-18-5-10-23(36)26(39)13-18)15-20(34)7-2-17-4-9-22(35)25(38)12-17/h4-6,9-14,21,28-31,33,35-42H,2-3,7-8,15-16H2,1H3/t21-,28+,29+,30-,31+,33+/m0/s1

InChI Key

CKFILZQQPAFMDJ-WDKLGUPCSA-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
Alnus rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Linear 1,7-diphenylheptane skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Glycosyl compound
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Anisole
Catechol
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
Ketone
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Alcohol
Aldehyde
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00058640

Chemspider ID

8874852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10699511

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (NP0241834)

MOL for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

PDB for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

Structure for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0241834 ([(2r,3s,4s,5r,6r)-6-{[(3s)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)