5218787
  -OEChem-04282423432D

 44 44  0     1  0  0  0  0  0999 V2000
    4.2690   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5218787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAIAAgQgAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5,6-tetrahydroxy-2-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-hexanal

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5,6-tetrahydroxy-2-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]hexanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4,5,6-tetrahydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanal

> <PUBCHEM_IUPAC_NAME>
3,4,5,6-tetrahydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(oxidanyl)hexanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5,6-tetrahydroxy-2-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-hexanal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BQEBASLZIGFWEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.5

> <PUBCHEM_EXACT_MASS>
326.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
326.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
15  18  3
16  21  3
14  2  3
11  3  3
12  4  3
13  5  3
17  6  3
19  7  3
20  8  3

$$$$
