Showing metabocard for 2-oxo-2H-pyran-4,6-dicarboxylic acid (MMDBc0055270)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:47:53 UTC
Update Date2025-10-07 16:09:02 UTC
Metabolite IDMMDBc0055270
Metabolite Identification
Common Name2-oxo-2H-pyran-4,6-dicarboxylic acid
Description2-oxo-2H-pyran-4,6-dicarboxylic acid is a pyran derivative and belongs to the class of dicarboxylic acids. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ad42b1b70>


  Mrv1652306172221472D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.0000    0.0000    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
    2.1434   -0.4125    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  5  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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
M  CHG  2  10  -1  11  -1
M  END
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3D MOL for #<Metabolite:0x00007f9ad42b1b70>

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3D SDF for #<Metabolite:0x00007f9ad42b1b70>

  Mrv1652306172221472D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.0000    0.0000    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
    2.1434   -0.4125    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  5  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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
M  CHG  2  10  -1  11  -1
M  END
> <DATABASE_ID>
MMDBc0055270

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)C1=CC(=CC(=O)O1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2

> <INCHI_KEY>
VRMXCPVFSJVVCA-UHFFFAOYSA-L

> <FORMULA>
C7H2O6

> <MOLECULAR_WEIGHT>
182.088

> <EXACT_MASS>
181.986234944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.99833803810656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-2H-pyran-4,6-dicarboxylate

> <JCHEM_LOGP>
-0.19129712500000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2859355722560264

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.519117138243739

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010433749383609

> <JCHEM_POLAR_SURFACE_AREA>
106.56

> <JCHEM_REFRACTIVITY>
61.074200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-pyrone-4,6-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9ad42b1b70>
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PDB for #<Metabolite:0x00007f9ad42b1b70>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    6                                                  
CONECT    4    1    7   13                                                  
CONECT    5    2    8   13                                                  
CONECT    6    3    9   10                                                  
CONECT    7    4   11   12                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for #<Metabolite:0x00007f9ad42b1b70>
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SMILES for #<Metabolite:0x00007f9ad42b1b70>
[O-]C(=O)C1=CC(=CC(=O)O1)C([O-])=O
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INCHI for #<Metabolite:0x00007f9ad42b1b70>
InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
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Synonyms
ValueSource
2-oxo-2H-Pyran-4,6-dicarboxylate dianionChEBI
2-oxo-2H-Pyran-4,6-dicarboxylic acid dianionGenerator
2-oxo-2H-Pyran-4,6-dicarboxylic acidGenerator
alpha-Pyrone-4,6-dicarboxylic acidMeSH
2-Pyrone-4,6-dicarboxylic acidMeSH
Molecular FormulaC7H2O6
Average Mass182.088
Monoisotopic Mass181.986234944
IUPAC Name2-oxo-2H-pyran-4,6-dicarboxylate
Traditional Name2-pyrone-4,6-dicarboxylate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C1=CC(=CC(=O)O1)C([O-])=O
InChI Identifier
InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
InChI KeyVRMXCPVFSJVVCA-UHFFFAOYSA-L