7027
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  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 12  2  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8  3  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10  4  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7027

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAACQAAFIAADAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

>  <PUBCHEM_IUPAC_NAME>
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
PHOQVHQSTUBQQK-SQOUGZDYSA-N

>  <PUBCHEM_XLOGP3_AA>
-2

>  <PUBCHEM_EXACT_MASS>
178.047738

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(=O)O1)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.047738

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  2  6
8  3  5
10  4  6
9  11  5

$$$$
