Mrv0541 02241215322D          

 13 12  0  0  0  0            999 V2000
   -1.1538   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    2.0605    0.0000 Na  0  3  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  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
FDB018854

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].OCC(O)C1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1

> <INCHI_KEY>
PPASLZSBLFJQEF-UHFFFAOYSA-N

> <FORMULA>
C6H8NaO6

> <MOLECULAR_WEIGHT>
199.1139

> <EXACT_MASS>
199.021857663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.03618939131739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-1.9135588756666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.197701448341187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917442787388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium C-level

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018854

> <GENERIC_NAME>
Sodium erythorbate

$$$$