5280656
  -OEChem-05122423512D

 41 42  0     1  0  0  0  0  0999 V2000
    4.2690   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11  2  1  1  0  0  0
  2 13  1  0  0  0  0
  7  3  1  1  0  0  0
  3 29  1  0  0  0  0
  8  4  1  6  0  0  0
  4 30  1  0  0  0  0
  9  5  1  6  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  1  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwCIAABgCAAiBCAAACAAAgAAAIiAAAAIgZNCKAMRCicAAlgAAPqAfA4AwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[(E)-cinnamyl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-(hydroxymethyl)-6-[(<I>E</I>)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[(E)-cinnamyl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KHPCPRHQVVSZAH-GUNCLKARSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
296.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
296.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  12  5
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
11  2  5
20  21  8
7  3  5
8  4  6
9  5  6

$$$$