44559534
  -OEChem-04232403242D

 78 82  0     1  0  0  0  0  0999 V2000
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    6.3301   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -2.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166   -5.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525   -4.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5981   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -4.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524   -5.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907   -3.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1900    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
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 25  9  1  1  0  0  0
  9 66  1  0  0  0  0
 10 28  1  0  0  0  0
 10 35  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 19 48  1  6  0  0  0
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 21 50  1  0  0  0  0
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 25 26  1  0  0  0  0
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 43 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44559534

> <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)-7-hydroxy-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-6-yl]methyl (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)-7-hydroxy-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-6-yl]methyl 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)-7-hydroxy-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-6-yl]methyl (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-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-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
FYNJOHBQQZWZTB-WLLRULDYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
622.18977037

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34O15

> <PUBCHEM_MOLECULAR_WEIGHT>
622.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC3C2OC(CO3)C4=CC(=C(C=C4)O)O)COC(=O)C=CC5=CC(=C(C=C5)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]3[C@@H]2O[C@H](CO3)C4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)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  31  8
29  32  8
31  33  8
32  34  8
33  36  8
34  36  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

$$$$
