152226
  -OEChem-04262409112D

 29 29  0     1  0  0  0  0  0999 V2000
    4.5981    0.9050    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
    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
    2.8660    1.9050    0.0000 O   0  0  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  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  1  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
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    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
    6.8671   -0.7850    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
    6.1181    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2150    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
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  3 21  1  0  0  0  0
  9  4  1  6  0  0  0
  4 23  1  0  0  0  0
 10  5  1  6  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  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 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  1  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IWJBVMJWSPZNJH-XWBUKDKVSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
222.07395278

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O7

> <PUBCHEM_MOLECULAR_WEIGHT>
222.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1C(C(C(C(O1)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.07395278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

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

$$$$