Mrv1572004251606432D          

 21 19  0  0  1  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
  6 13  1  6  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
  5 20  1  1  0  0  0
  6 21  1  6  0  0  0
M  CHG  2  15  -1  16   1
M  END
> <DATABASE_ID>
CHEM009827

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1

> <INCHI_KEY>
FMYOMWCQJXWGEN-WYRLRVFGSA-M

> <FORMULA>
C7H13NaO8

> <MOLECULAR_WEIGHT>
248.163

> <EXACT_MASS>
248.05081166

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.49836277489962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-4.040079252666667

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.467210588266337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.384685145485425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118640167448

> <JCHEM_POLAR_SURFACE_AREA>
161.51000000000002

> <JCHEM_REFRACTIVITY>
55.07059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-glycero-D-gulo-Heptonic acid, monosodium salt

> <CAS>
13007-85-7

$$$$