NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate (NP0304580)

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Record Information

Version

2.0

Created at

2022-09-10 19:46:34 UTC

Updated at

2022-09-10 19:46:34 UTC

NP-MRD ID

NP0304580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Description

Methyl 6-O-galloyl-beta-D-glucopyranoside, also known as 2-fluoro-2,2-dinitroethyl carbonate(2:1), Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Methyl 6-O-galloyl-beta-D-glucopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Methyl 6-O-galloyl-beta-D-glucopyranoside has been detected, but not quantified in, green vegetables. (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate is found in Elaeocarpus sylvestris and Sanguisorba officinalis. This could make methyl 6-O-galloyl-beta-D-glucopyranoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.4894    3.2357    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    2.3907    0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.1370   -0.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6048    0.8584   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.4368   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4575    0.1584   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.2778   -1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    0.4036   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    1.5341   -0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.1199   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.6647    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.2501    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    1.0916    1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.9927    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190   -1.4636    0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -1.7988   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -3.0549   -0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.3674   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.8533    0.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9446   -1.9317   -0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -1.1670    0.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5844   -1.4804   -0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    0.1261    0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9904   -0.1084    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    3.3788   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    4.1964    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    2.7733    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    1.1512   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    1.2081   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.6810   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    1.0246   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    1.6510    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270    0.8761    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   -0.9208    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586   -3.3302   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -1.9580   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.7695    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -2.7514   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9555    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.9819   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    0.4521    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.0347    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  6
  5 29  1  1
  6 30  1  0
  6 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  1
 22 40  1  0
 23 41  1  1
 24 42  1  0
M  END


  Mrv0541 05061311032D          

 24 25  0  0  0  0            999 V2000
   -7.8592    3.7125    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
   -2.8579    0.0000    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
   -5.0013    3.7125    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
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    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
   -5.0013   -0.4125    0.0000 O   0  0  0  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
   -4.2868    4.9500    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
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O10/c1-22-14-12(20)11(19)10(18)8(24-14)4-23-13(21)5-2-6(15)9(17)7(16)3-5/h2-3,8,10-12,14-20H,4H2,1H3

> <INCHI_KEY>
FNCIIGZVDLRIDE-UHFFFAOYSA-N

> <FORMULA>
C14H18O10

> <MOLECULAR_WEIGHT>
346.2867

> <EXACT_MASS>
346.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.5509423097471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.7048088306666667

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.237201753668943

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107866584881952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092198721501

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
76.4393

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    5    6                                                       
CONECT    3    5    7                                                       
CONECT    4    8   23                                                       
CONECT    5    2    3   13                                                  
CONECT    6    2    9   15                                                  
CONECT    7    3    9   16                                                  
CONECT    8    4   10   24                                                  
CONECT    9    6    7   17                                                  
CONECT   10    8   11   18                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   14   20                                                  
CONECT   13    5   21   23                                                  
CONECT   14   12   22   24                                                  
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    1   14                                                       
CONECT   23    4   13                                                       
CONECT   24    8   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-O-galloyl-b-D-glucopyranoside	Generator
Methyl 6-O-galloyl-β-D-glucopyranoside	Generator
2-Fluoro-2,2-dinitroethyl carbonate(2:1)	HMDB
Bis(2-fluoro-2,2-bis(hydroxy(oxido)amino)ethyl) carbonate	HMDB
(3,4,5-Trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₁₄H₁₈O₁₀

Average Mass

346.2867 Da

Monoisotopic Mass

346.09000 Da

IUPAC Name

(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Traditional Name

(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H18O10/c1-22-14-12(20)11(19)10(18)8(24-14)4-23-13(21)5-2-6(15)9(17)7(16)3-5/h2-3,8,10-12,14-20H,4H2,1H3

InChI Key

FNCIIGZVDLRIDE-UHFFFAOYSA-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
Elaeocarpus sylvestris	LOTUS Database	35616633
Sanguisorba officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	-0.91	ALOGPS
logP	-0.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.44 m³·mol⁻¹	ChemAxon
Polarizability	32.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039354

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018910

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

78385296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate (NP0304580)

MOL for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

PDB for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

Structure for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0304580 ((3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate)