444791
  -OEChem-05302104232D

 23 23  0     1  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  2 19  1  0  0  0  0
  9  3  1  6  0  0  0
  3 20  1  0  0  0  0
 10  4  1  6  0  0  0
  4 21  1  0  0  0  0
 12  5  1  6  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 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  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  1  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQCQAAFIAAHAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AEMOLEFTQBMNLQ-WAXACMCWSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
194.04265265

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O7

> <PUBCHEM_MOLECULAR_WEIGHT>
194.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)O)C(=O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.04265265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
11  13  5
8  2  5
9  3  6
10  4  6
12  5  6

$$$$
