Showing metabocard for 2-(5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid (MMDBc0055198)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:46:01 UTC
Update Date2025-10-07 16:09:00 UTC
Metabolite IDMMDBc0055198
Metabolite Identification
Common Name2-(5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid
Description2-(5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid is a metabolite belonging to the class of organic compounds known as carboxylic acids. There is limited literature available on this specific metabolite, indicating that further research may be necessary to fully understand its properties and potential biological significance.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2df94b90a0>


  Mrv1652306172221462D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  3  5  1  4  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007f2df94b90a0>

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3D SDF for #<Metabolite:0x00007f2df94b90a0>

  Mrv1652306172221462D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  3  5  1  4  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0055198

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)C=C1OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1

> <INCHI_KEY>
AYFXPGXAZMFWNH-UHFFFAOYSA-M

> <FORMULA>
C6H3O4

> <MOLECULAR_WEIGHT>
139.087

> <EXACT_MASS>
139.003682157

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.46774030182344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-oxo-2,5-dihydrofuran-2-ylidene)acetate

> <JCHEM_LOGP>
0.18295978666666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.064643499581077

> <JCHEM_PKA_STRONGEST_BASIC>
-6.947904211705147

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
44.162800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5-oxofuran-2-ylidene)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2df94b90a0>
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PDB for #<Metabolite:0x00007f2df94b90a0>
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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.894  -4.188   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.543  -3.104   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    1    3   10                                                  
CONECT    5    3    7    8                                                  
CONECT    6    2    9   10                                                  
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007f2df94b90a0>
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SMILES for #<Metabolite:0x00007f2df94b90a0>
[O-]C(=O)C=C1OC(=O)C=C1
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INCHI for #<Metabolite:0x00007f2df94b90a0>
InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1
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Synonyms
ValueSource
2-(5-oxo-2,5-Dihydrofuran-2-ylidene)acetateChEBI
2-(5-oxo-2,5-Dihydrofuran-2-ylidene)acetic acidGenerator
Molecular FormulaC6H3O4
Average Mass139.087
Monoisotopic Mass139.003682157
IUPAC Name2-(5-oxo-2,5-dihydrofuran-2-ylidene)acetate
Traditional Name(5-oxofuran-2-ylidene)acetate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C=C1OC(=O)C=C1
InChI Identifier
InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1
InChI KeyAYFXPGXAZMFWNH-UHFFFAOYSA-M