146159403
  -OEChem-10112121022D

 68 72  0     1  0  0  0  0  0999 V2000
    9.7082   -1.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    0.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   -3.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6942    0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352    4.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6142    5.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145   -1.8234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3116   -1.0212    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7671   -1.5034    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7787   -0.5035    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7333   -0.2055    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1174   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8910    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0337    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -5.0277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.5277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -4.5277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3537    1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3342    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542    3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9547    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137    4.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2942    4.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5957    3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521   -0.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8554    0.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -0.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -2.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -2.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -2.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -0.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -3.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9442    2.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437    1.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0442    2.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3858    3.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    5.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    6.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302    3.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0052    3.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612    4.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  1  0  0  0  0
  5 48  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  1  0  0  0  0
  8 55  1  0  0  0  0
  9 26  1  0  0  0  0
  9 58  1  0  0  0  0
 10 28  1  0  0  0  0
 10 60  1  0  0  0  0
 11 30  1  0  0  0  0
 11 61  1  0  0  0  0
 12 35  1  0  0  0  0
 12 38  1  0  0  0  0
 13 37  1  0  0  0  0
 13 65  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  1  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  3  0  0  0
 29 54  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 62  1  0  0  0  0
 34 36  2  0  0  0  0
 34 63  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146159403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAEgAAAYAAAAA0SIEAAAAAAEABAAAAGgAACAAADVSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgdNiKGMRqicCMlwBEPuYfA4DwOoAABAAAAQABAAAIAAACAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid [(2S)-2-(hydroxymethyl)-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0<SUP>2,4</SUP>]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-2-(hydroxymethyl)-10-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2S)-2-methylol-10-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/t12?,15?,17?,18?,19?,20?,21?,22?,23?,24?,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMSKZOXJAHOIER-VOACHAMZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
538.16864101

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30O13

> <PUBCHEM_MOLECULAR_WEIGHT>
538.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3[C@@]4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.16864101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  3
28  10  3
14  19  5
16  20  3
17  21  3
18  2  3
27  30  3
29  31  1
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
20  4  3
23  4  3
25  8  3
26  9  3

$$$$
