44593361
  -OEChem-09042503472D

 78 82  0     1  0  0  0  0  0999 V2000
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   10.8100    1.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168   -0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3515    0.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   -0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -2.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   -3.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -2.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    2.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3451   -4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3450   -4.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100    0.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8100    0.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3100    0.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3100    0.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8100    1.7586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4439   -1.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4439   -2.3394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3584   -0.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5779   -2.8394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7119   -2.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7119   -1.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8792    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8551   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3517   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8551   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8484   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8100    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3100    2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -0.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0000    0.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7119   -0.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3521    0.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350    3.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350    2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559   -0.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -0.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3100   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3089   -2.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    4.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7317   -2.6211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6200    3.1616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6530   -4.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  1  0  0  0
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 18  6  1  6  0  0  0
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 22  7  1  6  0  0  0
  7 63  1  0  0  0  0
 24  8  1  6  0  0  0
  8 64  1  0  0  0  0
 25  9  1  1  0  0  0
  9 65  1  0  0  0  0
 10 28  1  0  0  0  0
 10 66  1  0  0  0  0
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 13 37  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 46  1  1  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  6  0  0  0
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 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
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 23 29  1  6  0  0  0
 23 52  1  0  0  0  0
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 24 53  1  0  0  0  0
 25 26  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 33  1  0  0  0  0
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 30 61  1  0  0  0  0
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 35 69  1  0  0  0  0
 36 38  2  0  0  0  0
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 38 39  1  0  0  0  0
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 39 40  2  0  0  0  0
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 41 43  2  0  0  0  0
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 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 43 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44593361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
982

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRqicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,8<I>S</I>,8<I>a</I><I>R</I>)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(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]oxy-3,4<I>a</I>,6,7,8,8<I>a</I>-hexahydro-2<I>H</I>-pyrano[2,3-b][1,4]dioxin-7-yl] (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,4aR,6R,7R,8S,8aR)-2-[3,4-bis(oxidanyl)phenyl]-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-methylol-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FPOYEEKZOOLVJA-WLLRULDYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
622.18977037

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34O15

> <PUBCHEM_MOLECULAR_WEIGHT>
622.6

> <PUBCHEM_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)O)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
234

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
622.18977037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
16  1  5
21  1  5
17  46  5
19  48  6
20  28  5
23  29  6
26  30  6
29  32  8
29  33  8
32  34  8
33  35  8
34  37  8
35  37  8
39  40  8
39  41  8
40  42  8
41  43  8
42  44  8
43  44  8
18  6  6
22  7  6
24  8  6
25  9  5

$$$$
