NP-MRD: Showing NP-Card for methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0241718)

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Record Information

Version

2.0

Created at

2022-09-07 01:52:08 UTC

Updated at

2022-09-07 01:52:09 UTC

NP-MRD ID

NP0241718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Description

2-Methoxycarbonylphenyl beta-D-glucopyranoside, also known as 2-hydroxyterephthalic acid or 2-hydroxy-1,4-benzenedicarboxylic acid, 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. 2-Methoxycarbonylphenyl beta-D-glucopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Methoxycarbonylphenyl beta-D-glucopyranoside has been detected, but not quantified in, fruits. methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is found in Mallotus metcalfianus, Pluchea indica and Verbena brasiliensis. This could make 2-methoxycarbonylphenyl beta-D-glucopyranoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -4.2762    2.6767   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    1.2919   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    0.7031   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    1.3833   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.7008    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434   -1.4310    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -2.7497    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -3.3547    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -2.6561    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.2812    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.6847    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -0.0958    0.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5897   -0.1315    1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    0.7603    0.7206 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5229    1.0684    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.6284    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.2843   -0.4310 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3569    1.2963   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    0.0609   -1.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1436   -0.4902   -2.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -0.8424   -1.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4764   -1.1673   -2.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    3.1482   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    2.8021   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    3.1701   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -0.9040    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -3.3100    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -4.4067    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -3.1327    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.9993   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.7100    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.1529    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    1.7767    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    2.2715    3.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.6197   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    2.1758   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    1.0558   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.2628   -3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -1.7445   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -0.9758   -3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  6
 14 31  1  6
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  1
 18 36  1  0
 19 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
M  END


  Mrv0541 05061306562D          

 22 23  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  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
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3

> <INCHI_KEY>
ONKIQNFPVXNOBV-UHFFFAOYSA-N

> <FORMULA>
C14H18O8

> <MOLECULAR_WEIGHT>
314.2879

> <EXACT_MASS>
314.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.097112896918993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.594910635

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19607920435157

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200109214890357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346266993

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
72.2086

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   15                                                       
CONECT    7    4    8   13                                                  
CONECT    8    5    7   21                                                  
CONECT    9    6   10   22                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   14   18                                                  
CONECT   13    7   19   20                                                  
CONECT   14   12   21   22                                                  
CONECT   15    6                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20    1   13                                                       
CONECT   21    8   14                                                       
CONECT   22    9   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
2-Methoxycarbonylphenyl b-D-glucopyranoside	Generator
2-Methoxycarbonylphenyl β-D-glucopyranoside	Generator
2-Hydroxy-1,4-benzenedicarboxylic acid	HMDB
2-Hydroxyterephthalic acid	HMDB
Hydroxyterephthalic acid	HMDB
Methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator
Methyl salicylic acid glucoside	Generator

Chemical Formula

C₁₄H₁₈O₈

Average Mass

314.2879 Da

Monoisotopic Mass

314.10017 Da

IUPAC Name

methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Traditional Name

methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3

InChI Key

ONKIQNFPVXNOBV-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
Mallotus metcalfianus	LOTUS Database	35616633
Pluchea indica	LOTUS Database	35616633
Verbena brasiliensis	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
Hexose monosaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Sugar acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	-0.9	ALOGPS
logP	-0.59	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.21 m³·mol⁻¹	ChemAxon
Polarizability	30.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033137

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011138

KNApSAcK ID

Not Available

Chemspider ID

3606818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4405844

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0241718)

MOL for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D MOL for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D SDF for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D-SDF for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

PDB for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D PDB for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

SMILES for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

INCHI for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

Structure for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D Structure for NP0241718 (methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)