5102882
 OpenBabel05082101102D

 23 22  0  0  1  0  0  0  0  0999 V2000
    2.0000    2.4050    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
5102882

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
210

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOCAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQCQAAFIAAHAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;3,4,5,6-tetrahydroxy-2-oxanecarboxylate

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylate

>  <PUBCHEM_IUPAC_INCHI>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
MSXHSNHNTORCAW-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
216.024597

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NaO7

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)O)C(=O)[O-])O)O.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1(C(C(OC(C1O)O)C(=O)[O-])O)O.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
130

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.024597

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  7  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  14  3
9  3  3
10  4  3
11  5  3
13  6  3

$$$$
