16760467
 OpenBabel05082101102D

 25 23  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10  3  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 11  4  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12  5  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
16760467

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
potassium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2,3,4,5,6-pentahydroxyhexanoate

>  <PUBCHEM_IUPAC_NAME>
potassium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O7.K/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HLCFGWHYROZGBI-JJKGCWMISA-M

>  <PUBCHEM_EXACT_MASS>
234.014184

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11KO7

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.25

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[K+]

>  <PUBCHEM_CACTVS_TPSA>
141

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.014184

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
9  2  6
10  3  6
11  4  5
12  5  6

$$$$
