NP-MRD: Showing NP-Card for 3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid (NP0218558)

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Record Information

Version

2.0

Created at

2022-09-05 19:15:28 UTC

Updated at

2022-09-05 19:15:28 UTC

NP-MRD ID

NP0218558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Description

3-{4-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 3-{4-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251512502D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251512502D          

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    8.5737  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -9.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -8.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -9.4113    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 19 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 11 41  1  0  0  0  0
  7 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC(O)(CC(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)C(O)=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O18/c29-12-1-9(2-13(30)20(12)36)25(39)45-23-16(33)5-11(6-17(23)34)26(40)46-22-14(31)3-10(4-15(22)32)24(38)44-19-8-28(43,27(41)42)7-18(35)21(19)37/h1-6,18-19,21,29-37,43H,7-8H2,(H,41,42)

> <INCHI_KEY>
ZQUHAFBHSVHREU-UHFFFAOYSA-N

> <FORMULA>
C28H24O18

> <MOLECULAR_WEIGHT>
648.482

> <EXACT_MASS>
648.096263933

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.39530275130454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
3.597923589666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.0378117675365

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.677631141759243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6073758869728136

> <JCHEM_POLAR_SURFACE_AREA>
318.49999999999994

> <JCHEM_REFRACTIVITY>
146.9993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.657 -17.300   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000 -21.560   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669 -27.720   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336 -30.030   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669 -30.800   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336 -33.110   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -32.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -33.110   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.004 -32.340   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.670 -34.650   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.004 -35.420   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337 -35.420   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337 -36.960   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003 -34.650   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002 -32.340   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667 -27.720   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.677 -17.300   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.204 -15.853   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.161 -17.568   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   44                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   41                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27                                                       
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   19                                                       
CONECT   39   15   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   11                                                       
CONECT   42    7    2   43                                                  
CONECT   43   42                                                            
CONECT   44    4   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylate	Generator

Chemical Formula

C₂₈H₂₄O₁₈

Average Mass

648.4820 Da

Monoisotopic Mass

648.09626 Da

IUPAC Name

3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Traditional Name

3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1CC(O)(CC(OC(=O)C2=CC(O)=C(OC(=O)C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)C(O)=C2)C1O)C(O)=O

InChI Identifier

InChI=1S/C28H24O18/c29-12-1-9(2-13(30)20(12)36)25(39)45-23-16(33)5-11(6-17(23)34)26(40)46-22-14(31)3-10(4-15(22)32)24(38)44-19-8-28(43,27(41)42)7-18(35)21(19)37/h1-6,18-19,21,29-37,43H,7-8H2,(H,41,42)

InChI Key

ZQUHAFBHSVHREU-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Quinic acid
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
Phenoxy compound
Resorcinol
Cyclohexanol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Hydroxy acid
Benzenoid
Alpha-hydroxy acid
Cyclitol or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
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	1.69	ALOGPS
logP	3.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	318.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147 m³·mol⁻¹	ChemAxon
Polarizability	57.4 Å³	ChemAxon
Number of Rings	4	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

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

85091153

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-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid (NP0218558)

MOL for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

3D MOL for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

3D SDF for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

3D-SDF for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

PDB for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

3D PDB for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

SMILES for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

INCHI for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

Structure for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)

3D Structure for NP0218558 (3-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-3,5-dihydroxybenzoyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid)