NP-MRD: Showing NP-Card for (2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate (NP0257166)

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Record Information

Version

2.0

Created at

2022-09-07 22:12:35 UTC

Updated at

2022-09-07 22:12:36 UTC

NP-MRD ID

NP0257166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate

Description

3-O-Galloyl-D-glucose 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. (2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate is found in Oenothera glazioviana. Based on a literature review very few articles have been published on 3-O-Galloyl-D-glucose.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.1141   -0.0973   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.2004   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.1073   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.1227   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    0.2401   -1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    0.2286    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    0.4649   -0.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6137    1.8129    0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5829    2.6476   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    2.4309    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    3.4407   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -0.6669    0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3792   -1.8278   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -0.9626   -0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2675   -1.0019   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -0.2946   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -1.1010   -0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -0.2418    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.4611    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -0.5914    2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.5513    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -0.7694    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -0.4167   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -0.5120   -1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    0.5227   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    1.7557    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    3.5710    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879    2.0935    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.7997    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -2.6240    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -2.0846   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -1.6565   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738    0.6794   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -0.2477    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5735   -0.5783   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.1744    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.7472    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838   -0.8799    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.4148   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 23  2  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 24 39  1  0
  7 25  1  6
  8 26  1  1
  9 27  1  0
 10 28  1  0
 12 29  1  1
 13 30  1  0
 14 31  1  1
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
M  ISO  1   1   2
M  END


  Mrv1652309082200122D          

 24 24  0  0  1  0            999 V2000
   -2.1434    1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 C   0  0  2  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
   -2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4934    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.0493    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
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  ISO  1   1   2
M  END
> <DATABASE_ID>
NP0257166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[2H]C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-3-8(18)11(21)12(9(19)4-15)23-13(22)5-1-6(16)10(20)7(17)2-5/h1-2,4,8-9,11-12,14,16-21H,3H2/t8-,9+,11-,12-/m1/s1/i1D

> <INCHI_KEY>
DUPUAYOTOWVLFB-HQJYJMAKSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
333.267

> <EXACT_MASS>
333.080623461

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.78546919963701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-2H)benzoate

> <JCHEM_LOGP>
-1.9837566793333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.24773942857642

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102903470443492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742393634479285

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
73.1103

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-2H)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  H   UNK     0      -4.001   3.025   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -5.541   3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.311   1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.541   0.357   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.311  -0.976   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.001   0.357   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.231  -0.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.541  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.231  -3.644   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -4.977   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.691  -0.976   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.921   0.357   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.921  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.691  -3.644   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.619  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.389  -3.644   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.851   1.691   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.621   3.025   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.161   3.025   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.851   4.358   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.621   5.692   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.311   4.358   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.541   5.692   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆O₁₀

Average Mass

333.2670 Da

Monoisotopic Mass

333.08062 Da

IUPAC Name

(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-2H)benzoate

Traditional Name

(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-2H)benzoate

CAS Registry Number

Not Available

SMILES

[2H]C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C13H16O10/c14-3-8(18)11(21)12(9(19)4-15)23-13(22)5-1-6(16)10(20)7(17)2-5/h1-2,4,8-9,11-12,14,16-21H,3H2/t8-,9+,11-,12-/m1/s1/i1D

InChI Key

DUPUAYOTOWVLFB-HQJYJMAKSA-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
Oenothera glazioviana	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
Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Fatty alcohol
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Monosaccharide
Alpha-hydroxyaldehyde
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-2	ChemAxon
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.11 m³·mol⁻¹	ChemAxon
Polarizability	29.79 Å³	ChemAxon
Number of Rings	1	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

139600039

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,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate (NP0257166)

MOL for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

3D MOL for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

3D SDF for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

3D-SDF for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

PDB for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

3D PDB for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

SMILES for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

INCHI for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

Structure for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)

3D Structure for NP0257166 ((2r,3s,4r,5r)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl 3,4,5-trihydroxy(2-?h)benzoate)