10054909
  -OEChem-04282423312D

 81 84  0     1  0  0  0  0  0999 V2000
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    7.7331    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    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  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    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
    4.5981    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5380    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2131    4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  2  1  1  0  0  0
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 18  4  1  6  0  0  0
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 24  5  1  1  0  0  0
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 19  6  1  1  0  0  0
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 20  7  1  6  0  0  0
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 21  8  1  6  0  0  0
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 23  9  1  1  0  0  0
  9 63  1  0  0  0  0
 25 10  1  6  0  0  0
 10 64  1  0  0  0  0
 11 28  1  0  0  0  0
 11 69  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 49  1  0  0  0  0
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 26 56  1  0  0  0  0
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 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
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 29 65  1  0  0  0  0
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 30 33  1  0  0  0  0
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 38 40  1  0  0  0  0
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 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 44 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10054909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
953

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-3-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H36O16/c30-11-19-22(36)23(37)25(39)29(43-19)42-12-20-27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)24(38)26(40)28(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YKBRODKARMTLPL-NTBOYMNJSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
640.20033506

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36O16

> <PUBCHEM_MOLECULAR_WEIGHT>
640.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
266

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
640.20033506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
25  10  6
17  26  5
22  2  5
27  28  5
32  34  8
32  35  8
34  37  8
35  38  8
37  40  8
38  40  8
39  41  8
39  42  8
18  4  6
41  43  8
42  44  8
43  45  8
44  45  8
24  5  5
19  6  5
20  7  6
21  8  6
23  9  5

$$$$
