25111365
  -OEChem-04282423472D

 56 58  0     1  0  0  0  0  0999 V2000
    4.2690   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5950    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
    6.0010   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    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
    6.0010    1.4050    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
    6.8671    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    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
    7.7331    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  6  0  0  0
  2 38  1  0  0  0  0
 10  3  1  1  0  0  0
  3 39  1  0  0  0  0
 13  4  1  1  0  0  0
  4 15  1  0  0  0  0
 12  5  1  6  0  0  0
  5 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  1  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25111365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGCIgdNyKEMRqieCClwBUPqAfA4BwOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O8/c1-27-16-9-14(10-17(11-16)28-2)4-3-13-5-7-15(8-6-13)29-22-21(26)20(25)19(24)18(12-23)30-22/h3-11,18-26H,12H2,1-2H3/b4-3+/t18-,19-,20+,21-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IGTFTNWJAADJKD-QCJVRXEMSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
418.16276778

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O8

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.16276778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  14  5
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
9  2  6
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8
10  3  5
13  4  5
12  5  6

$$$$
