10009317
  -OEChem-08062201332D

 81 84  0     1  0  0  0  0  0999 V2000
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    9.7942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6603   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603   -4.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263   -4.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3923   -4.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3923   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3923    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  6  0  0  0
  2 20  1  0  0  0  0
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 23  5  1  1  0  0  0
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 19  6  1  6  0  0  0
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 22  7  1  1  0  0  0
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 24  8  1  1  0  0  0
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 25  9  1  6  0  0  0
  9 64  1  0  0  0  0
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 10 67  1  0  0  0  0
 11 31  1  0  0  0  0
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 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
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 28 58  1  0  0  0  0
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 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  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>
10009317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
969

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-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,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-methylol-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XDAXWJHQKZRSEY-XHJPSFMXSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
640.20033506

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36O16

> <PUBCHEM_MOLECULAR_WEIGHT>
640.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCC(C4=CC(=C(C=C4)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCC(C4=CC(=C(C=C4)O)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>
1

> <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>
17  1  5
21  1  6
31  11  3
20  27  5
26  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
23  5  5
19  6  6
22  7  5
24  8  5
25  9  6

$$$$
