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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:47:53 UTC
Update Date2022-08-12 20:09:18 UTC
Metabolite IDMMDBc0055270
Metabolite Identification
Common Name2-oxo-2H-pyran-4,6-dicarboxylic acid
Description2-oxo-2H-pyran-4,6-dicarboxylate, also known as alpha-pyrone-4,6-dicarboxylic acid, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on 2-oxo-2H-pyran-4,6-dicarboxylate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb786b7e8>


  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:0x00007fecb786b7e8>

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3D SDF for #<Metabolite:0x00007fecb786b7e8>

  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:0x00007fecb786b7e8>
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PDB for #<Metabolite:0x00007fecb786b7e8>
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:0x00007fecb786b7e8>
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SMILES for #<Metabolite:0x00007fecb786b7e8>
[O-]C(=O)C1=CC(=CC(=O)O1)C([O-])=O
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INCHI for #<Metabolite:0x00007fecb786b7e8>
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