13880459
  -OEChem-06252205312D

107111  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   -1.7500    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
   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
    7.1962    1.2500    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
    8.9282    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    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
   13.2583   -3.2500    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
    8.0622    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  3  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
    5.4641    1.2500    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
   13.2583   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1300    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
   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
    5.0656    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7751    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
    8.9282    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8700    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
    7.1962   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4400    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 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 31  1  0  0  0  0
  4 22  1  0  0  0  0
  4 40  1  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  6 25  1  0  0  0  0
  6 39  1  0  0  0  0
  7 24  1  0  0  0  0
  7 75  1  0  0  0  0
  8 32  1  0  0  0  0
  8 36  1  0  0  0  0
  9 27  1  0  0  0  0
  9 79  1  0  0  0  0
 10 29  1  0  0  0  0
 10 84  1  0  0  0  0
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 16 40  2  0  0  0  0
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 18100  1  0  0  0  0
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 19 57  1  0  0  0  0
 20 55  1  0  0  0  0
 20104  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 23 28  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 62  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 30 31  1  0  0  0  0
 30 68  1  0  0  0  0
 31 37  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 36 74  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 41  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 44  2  0  0  0  0
 42 91  1  0  0  0  0
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 44 48  1  0  0  0  0
 44 93  1  0  0  0  0
 45 47  1  0  0  0  0
 45 94  1  0  0  0  0
 46 49  2  0  0  0  0
 46 95  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  2  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 96  1  0  0  0  0
 51 53  1  0  0  0  0
 51 97  1  0  0  0  0
 52 54  2  0  0  0  0
 52 98  1  0  0  0  0
 53 55  2  0  0  0  0
 54 55  1  0  0  0  0
 54 99  1  0  0  0  0
 56101  1  0  0  0  0
 56102  1  0  0  0  0
 56103  1  0  0  0  0
 57105  1  0  0  0  0
 57106  1  0  0  0  0
 57107  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13880459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgdNiKGMRqicCMlwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-hydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-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 [5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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>
[5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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-[[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-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 [6-homovanillyloxy-5-hydroxy-2-[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxymethyl]-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-20(40)22(13-18)50-3)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)21(12-17)49-2/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+

> <PUBCHEM_IUPAC_INCHIKEY>
XSSFBGUVLPAGRS-RMKNXTFCSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
814.28954398

> <PUBCHEM_MOLECULAR_FORMULA>
C37H50O20

> <PUBCHEM_MOLECULAR_WEIGHT>
814.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)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(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
302

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
814.28954398

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <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>
21  1  3
26  1  3
29  10  3
30  11  3
33  12  3
34  13  3
35  14  3
23  28  3
31  37  3
36  38  3
22  4  3
43  45  8
43  46  8
45  47  8
46  49  8
47  50  8
48  51  8
48  52  8
49  50  8
32  5  3
51  53  8
52  54  8
53  55  8
54  55  8
25  6  3
24  7  3
27  9  3

$$$$
