NP-MRD: Showing NP-Card for 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid (NP0219375)

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Record Information

Version

2.0

Created at

2022-09-05 20:20:40 UTC

Updated at

2022-09-05 20:20:40 UTC

NP-MRD ID

NP0219375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid

Description

2-O-Galloylgalactaric acid, also known as 2-O-galloylmucic acid, belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. 2-O-Galloylgalactaric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-O-Galloylgalactaric acid has been detected, but not quantified in, fruits. 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid is found in Phyllanthus emblica. This could make 2-O-galloylgalactaric acid a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.5632    1.9333   -1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    1.1396   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.1347    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    1.9383    1.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9634    2.9066    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    3.7147    2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    2.9441    2.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    1.0455    1.2368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4453    1.8246    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.1530    0.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248   -0.6078   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -0.7500    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7650   -0.0449    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -1.5650   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -1.5189   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -2.3675   -1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    0.2806   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -0.5668    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -1.4147    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604   -2.2502    1.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -1.3818   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -2.1780   -0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.5220   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599   -0.4793   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.3089   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    2.5392    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    3.3328    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.3811    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    1.3869    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.8265   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.4915    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -1.4178    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843   -0.6214    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -3.3750   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.6469    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -2.8666    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -2.8100    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    0.1331   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.9527   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 16  1  0
 14 15  2  0
 25 17  1  0
 11 31  1  0
 10 30  1  6
  8 28  1  1
  9 29  1  0
  4 26  1  6
 18 35  1  0
 20 36  1  0
 22 37  1  0
 24 38  1  0
 25 39  1  0
  7 27  1  0
 12 32  1  1
 13 33  1  0
 16 34  1  0
M  END


  Mrv0541 05061309252D          

 25 25  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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   -0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O12/c14-4-1-3(2-5(15)6(4)16)13(24)25-10(12(22)23)8(18)7(17)9(19)11(20)21/h1-2,7-10,14-19H,(H,20,21)(H,22,23)

> <INCHI_KEY>
KJWXZHRHCSMFSY-UHFFFAOYSA-N

> <FORMULA>
C13H14O12

> <MOLECULAR_WEIGHT>
362.2431

> <EXACT_MASS>
362.048525912

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.754990624952104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-1.504865889

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0772127835595167

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4019871084074826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.254057452255384

> <JCHEM_POLAR_SURFACE_AREA>
222.27999999999997

> <JCHEM_REFRACTIVITY>
73.90309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid

> <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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2   13                                                  
CONECT    4    1    6   14                                                  
CONECT    5    2    6   15                                                  
CONECT    6    4    5   16                                                  
CONECT    7    8    9   17                                                  
CONECT    8    7   10   18                                                  
CONECT    9    7   11   19                                                  
CONECT   10    8   12   25                                                  
CONECT   11    9   20   21                                                  
CONECT   12   10   22   23                                                  
CONECT   13    3   24   25                                                  
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
2-O-Galloylgalactarate	Generator
2-O-Galloylmucic acid	HMDB
2,3,4-Trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate	Generator
2-Galloylgalactarate	Generator

Chemical Formula

C₁₃H₁₄O₁₂

Average Mass

362.2431 Da

Monoisotopic Mass

362.04853 Da

IUPAC Name

2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid

Traditional Name

2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid

CAS Registry Number

Not Available

SMILES

OC(C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O)C(O)C(O)=O

InChI Identifier

InChI=1S/C13H14O12/c14-4-1-3(2-5(15)6(4)16)13(24)25-10(12(22)23)8(18)7(17)9(19)11(20)21/h1-2,7-10,14-19H,(H,20,21)(H,22,23)

InChI Key

KJWXZHRHCSMFSY-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
Phyllanthus emblica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoyl
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Hydroxy acid
Benzenoid
Alpha-hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
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	0.48	ALOGPS
logP	-1.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	222.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.9 m³·mol⁻¹	ChemAxon
Polarizability	30.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036932

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015901

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

75060826

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid (NP0219375)

MOL for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

3D MOL for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

3D SDF for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

3D-SDF for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

PDB for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

3D PDB for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

SMILES for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

INCHI for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

Structure for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)

3D Structure for NP0219375 (2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid)