NP-MRD: Showing NP-Card for 3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate (NP0261225)

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Record Information

Version

1.0

Created at

2022-09-08 03:36:39 UTC

Updated at

2022-09-08 03:36:39 UTC

NP-MRD ID

NP0261225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate

Description

3',7-Dimethyl (9'R)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylate belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. 3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate is found in Scutia myrtina. Based on a literature review very few articles have been published on 3',7-dimethyl (9'R)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205362D          

 46 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082205362D          

 46 51  0  0  1  0            999 V2000
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    2.8579    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
    2.1434    2.0625    0.0000 O   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
    1.4289    0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
   -0.7145    1.2375    0.0000 C   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
   -0.7145    2.0625    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -2.7972    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  2  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 43  2  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 16 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0261225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C2=C(C=C1O)[C@@](O)(C1=CC=CC(O)=C1C2=O)C1=C(O)C2=C(C=C1)C(=O)C1=CC(O)=C(C(=O)OC)C(C)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O12/c1-12-22-15(10-20(36)24(12)32(42)45-3)28(38)14-8-9-17(29(39)26(14)30(22)40)34(44)16-6-5-7-19(35)27(16)31(41)23-13(2)25(33(43)46-4)21(37)11-18(23)34/h5-11,35-37,39,44H,1-4H3/t34-/m1/s1

> <INCHI_KEY>
JFUFATWECSQGDK-UUWRZZSWSA-N

> <FORMULA>
C34H24O12

> <MOLECULAR_WEIGHT>
624.554

> <EXACT_MASS>
624.126776213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
62.93258826406941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',7-dimethyl (9'R)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylate

> <JCHEM_LOGP>
7.4894809669999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.972502379471664

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.442331859587143

> <JCHEM_PKA_STRONGEST_BASIC>
-4.16137336884193

> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999995

> <JCHEM_REFRACTIVITY>
164.9786

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3',7-dimethyl (9'R)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate

> <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  C   UNK     0       6.317 -13.904   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.844 -12.457   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.854 -11.277   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.337 -11.545   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.380  -9.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.897  -9.563   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.887 -10.743   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.424  -8.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.434  -6.936   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.917  -7.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.391  -8.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.874  -8.918   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.927  -6.024   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.411  -6.291   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.454  -4.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.971  -4.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.497  -2.862   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.508  -1.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.991  -1.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.011  -1.950   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.464  -3.397   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.948  -3.664   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.961  -5.489   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.477  -5.221   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   43                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   22   32                                             
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   20   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36   31   42                                                  
CONECT   42   41                                                            
CONECT   43   19   15   44                                                  
CONECT   44   43                                                            
CONECT   45   16    9   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
3',7-Dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylic acid	Generator

Chemical Formula

C₃₄H₂₄O₁₂

Average Mass

624.5540 Da

Monoisotopic Mass

624.12678 Da

IUPAC Name

3',7-dimethyl (9'R)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-9H,9'H,10H,10'H-[2,9'-bianthracene]-3',7-dicarboxylate

Traditional Name

3',7-dimethyl (9'R)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C2=C(C=C1O)[C@@](O)(C1=CC=CC(O)=C1C2=O)C1=C(O)C2=C(C=C1)C(=O)C1=CC(O)=C(C(=O)OC)C(C)=C1C2=O

InChI Identifier

InChI=1S/C34H24O12/c1-12-22-15(10-20(36)24(12)32(42)45-3)28(38)14-8-9-17(29(39)26(14)30(22)40)34(44)16-6-5-7-19(35)27(16)31(41)23-13(2)25(33(43)46-4)21(37)11-18(23)34/h5-11,35-37,39,44H,1-4H3/t34-/m1/s1

InChI Key

JFUFATWECSQGDK-UUWRZZSWSA-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
Scutia myrtina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	7.49	ChemAxon
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	204.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	164.98 m³·mol⁻¹	ChemAxon
Polarizability	62.93 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	No	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

162937221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate (NP0261225)

MOL for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D MOL for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D SDF for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D-SDF for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

PDB for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D PDB for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

SMILES for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

INCHI for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

Structure for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)

3D Structure for NP0261225 (3',7-dimethyl (9'r)-1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-[2,9'-bianthracene]-3',7-dicarboxylate)