23706213
  -OEChem-05092412122D

 32 29  0     1  0  0  0  0  0999 V2000
    4.8671    1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    5.8469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    5.8469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8671    5.3469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23706213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
173

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAAiQiAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2,3,4,5,6-pentahydroxyhexanal;acetate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2,3,4,5,6-pentahydroxyhexanal;acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2,3,4,5,6-pentahydroxyhexanal;acetate

> <PUBCHEM_IUPAC_NAME>
sodium;2,3,4,5,6-pentahydroxyhexanal;acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2,3,4,5,6-pentakis(oxidanyl)hexanal;ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2,3,4,5,6-pentahydroxyhexanal;acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);/q;;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QMGYPNKICQJHLN-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
262.06646171

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15NaO8

> <PUBCHEM_MOLECULAR_WEIGHT>
262.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)[O-].C(C(C(C(C(C=O)O)O)O)O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[O-].C(C(C(C(C(C=O)O)O)O)O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.06646171

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  2  3
11  3  3
12  4  3
13  5  3

$$$$