Mrv0541 02241221132D          

 14 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8359    1.8087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5504    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.5712    0.0000 O   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB019541

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].OC1OC(C(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1

> <INCHI_KEY>
MSXHSNHNTORCAW-UHFFFAOYSA-M

> <FORMULA>
C6H9NaO7

> <MOLECULAR_WEIGHT>
216.1212

> <EXACT_MASS>
216.024597317

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.891816673537521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
130.28

> <JCHEM_REFRACTIVITY>
46.6279

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019541

> <GENERIC_NAME>
Sodium alginate

$$$$