Mrv1533005141512322D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  5  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
   -0.3297   -0.8227    0.0000 C   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
  1  2  2  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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
FDB030499

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C([O-])C(=O)C(=C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3/p-1

> <INCHI_KEY>
NPMQEIOINVDLMV-UHFFFAOYSA-M

> <FORMULA>
C6H5O3

> <MOLECULAR_WEIGHT>
125.104

> <EXACT_MASS>
125.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.595620668584466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-methylidene-4-oxo-4,5-dihydrofuran-3-olate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.16458270900000002

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.814065696020149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.310387664567117

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
44.26200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-methylidene-4-oxofuran-3-olate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030499

> <GENERIC_NAME>
4-hydroxy-5-methyl-2-methylene-3(2H)-furanone

$$$$