133561685
  -OEChem-06252205512D

103107  0     1  0  0  0  0  0999 V2000
   10.6603   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    1.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -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
   14.1244   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    3.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    3.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    4.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -4.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2583   -4.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9795    2.9524    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9576    2.7445    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2583   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4795    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    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
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    3.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297    1.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779    2.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    1.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    3.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    2.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771    4.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    3.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    4.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 33  1  0  0  0  0
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 10 28  1  0  0  0  0
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 19100  1  0  0  0  0
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 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
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 38 40  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 95  1  0  0  0  0
 54 97  1  0  0  0  0
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 55101  1  0  0  0  0
 55102  1  0  0  0  0
 55103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133561685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aIEAAAAAAAABQAAAGgAACAAADFSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgdNiKGMRqicCMlwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid [2-[[3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [2-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]-6-homovanillyloxy-5-hydroxy-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-21(39)23(13-19)48-3)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)22(12-18)47-2/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+

> <PUBCHEM_IUPAC_INCHIKEY>
UMADJYFWGWTKSA-RMKNXTFCSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
784.27897930

> <PUBCHEM_MOLECULAR_FORMULA>
C36H48O19

> <PUBCHEM_MOLECULAR_WEIGHT>
784.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
282

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
784.27897930

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

> <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>
20  1  3
25  1  3
28  10  3
29  11  3
30  12  3
31  13  3
22  27  3
33  36  3
32  4  3
41  43  8
41  44  8
43  45  8
44  47  8
45  48  8
46  49  8
46  50  8
47  48  8
49  51  8
21  5  3
50  52  8
51  53  8
52  53  8
24  7  3
23  8  3
26  9  3

$$$$
