NP-MRD: Showing NP-Card for 6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate (NP0172929)

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Record Information

Version

2.0

Created at

2022-09-03 09:58:13 UTC

Updated at

2022-09-03 09:58:13 UTC

NP-MRD ID

NP0172929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

Description

2-[(3,4-Dihydroxybenzoyloxy)methyl]-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate is found in Cornulaca monacantha. 2-[(3,4-Dihydroxybenzoyloxy)methyl]-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171503442D          

 66 71  0  0  0  0            999 V2000
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  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 54  1  0  0  0  0
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 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
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 58 66  1  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171503442D          

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M  END
> <DATABASE_ID>
NP0172929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H32O25/c42-18-2-1-13(3-19(18)43)36(56)61-12-28-33(63-37(57)14-4-20(44)29(52)21(45)5-14)34(64-38(58)15-6-22(46)30(53)23(47)7-15)35(65-39(59)16-8-24(48)31(54)25(49)9-16)41(62-28)66-40(60)17-10-26(50)32(55)27(51)11-17/h1-11,28,33-35,41-55H,12H2

> <INCHI_KEY>
GHKSEKWJXOUEAW-UHFFFAOYSA-N

> <FORMULA>
C41H32O25

> <MOLECULAR_WEIGHT>
924.682

> <EXACT_MASS>
924.12326653

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
83.94764504603066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
5.294045522

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.946217382394799

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.519589782380069

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548951582132848

> <JCHEM_POLAR_SURFACE_AREA>
423.9500000000001

> <JCHEM_REFRACTIVITY>
212.766

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
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HETATM   11  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
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HETATM   27  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
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HETATM   30  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
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HETATM   32  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
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HETATM   36  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   54                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19                                                       
CONECT   28   15   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32                                                       
CONECT   41   28   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   45                                                       
CONECT   54   41   13   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   58                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

View in JSmol

Synonyms

Value	Source
2-[(3,4-Dihydroxybenzoyloxy)methyl]-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₁H₃₂O₂₅

Average Mass

924.6820 Da

Monoisotopic Mass

924.12327 Da

IUPAC Name

6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H32O25/c42-18-2-1-13(3-19(18)43)36(56)61-12-28-33(63-37(57)14-4-20(44)29(52)21(45)5-14)34(64-38(58)15-6-22(46)30(53)23(47)7-15)35(65-39(59)16-8-24(48)31(54)25(49)9-16)41(62-28)66-40(60)17-10-26(50)32(55)27(51)11-17/h1-11,28,33-35,41-55H,12H2

InChI Key

GHKSEKWJXOUEAW-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
Cornulaca monacantha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
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	3.51	ALOGPS
logP	5.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	423.95 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	212.77 m³·mol⁻¹	ChemAxon
Polarizability	83.95 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate (NP0172929)

MOL for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

PDB for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

Structure for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0172929 (6-[(3,4-dihydroxybenzoyloxy)methyl]-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate)