NP-MRD: Showing NP-Card for methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate (NP0247988)

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Record Information

Version

2.0

Created at

2022-09-07 10:02:54 UTC

Updated at

2022-09-07 10:02:54 UTC

NP-MRD ID

NP0247988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate

Description

Methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4a,9-dihydro-4H-xanthene-4a-carboxylate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4a,9-dihydro-4H-xanthene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.5538    0.1349    2.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.4362    1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.1611    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -0.3512    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    0.4479   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1585    1.0227   -0.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.2813   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.9667    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.2238    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    0.8609    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.2498    1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -1.1540    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -1.8509    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -3.1999    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -1.0966   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.7312   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -2.9685   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -0.8702   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.2331   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -0.3667   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    0.8104   -2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    1.3382   -1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8245    2.5310   -1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -0.9688    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.4633    3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.5735    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.0474    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    0.5215    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    0.5648    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    2.6707    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -1.7205    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -3.8579   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -2.2241   -2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.6544   -4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    1.4509   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    1.6530   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    2.8380   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 18  5  1  0
 22  5  1  0
 15  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  1
 23 37  1  0
M  END


  Mrv1533004161521122D          

 23 25  0  0  0  0            999 V2000
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
    1.4289   -1.6500    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
    1.6585   -0.5701    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 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
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OC3=CC(CO)=CC(O)=C3C(=O)C1=CC=CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O7/c1-22-15(21)16-9(3-2-4-12(16)19)14(20)13-10(18)5-8(7-17)6-11(13)23-16/h2-6,12,17-19H,7H2,1H3

> <INCHI_KEY>
PMHCAQUSIVAZPO-UHFFFAOYSA-N

> <FORMULA>
C16H14O7

> <MOLECULAR_WEIGHT>
318.281

> <EXACT_MASS>
318.073952791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33835609930775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4a,9-dihydro-4H-xanthene-4a-carboxylate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.7750696096666672

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.238604762492017

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602296791832725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9048279459226425

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
80.27070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.096  -1.064   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   18   22                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    5   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4a,9-dihydro-4H-xanthene-4a-carboxylic acid	Generator

Chemical Formula

C₁₆H₁₄O₇

Average Mass

318.2810 Da

Monoisotopic Mass

318.07395 Da

IUPAC Name

methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4a,9-dihydro-4H-xanthene-4a-carboxylate

Traditional Name

methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC3=CC(CO)=CC(O)=C3C(=O)C1=CC=CC2O

InChI Identifier

InChI=1S/C16H14O7/c1-22-15(21)16-9(3-2-4-12(16)19)14(20)13-10(18)5-8(7-17)6-11(13)23-16/h2-6,12,17-19H,7H2,1H3

InChI Key

PMHCAQUSIVAZPO-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Hydroxy acid
Benzenoid
Vinylogous acid
Methyl ester
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid derivative
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.62	ALOGPS
logP	0.78	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.27 m³·mol⁻¹	ChemAxon
Polarizability	30.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

85120620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate (NP0247988)

MOL for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

3D MOL for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

3D SDF for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

3D-SDF for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

PDB for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

3D PDB for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

SMILES for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

INCHI for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

Structure for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)

3D Structure for NP0247988 (methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4h-xanthene-4a-carboxylate)