163321613
  -OEChem-04292400302D

 58 59  0     1  0  0  0  0  0999 V2000
    4.2690   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
 19  2  1  1  0  0  0
 13  3  1  6  0  0  0
  3 41  1  0  0  0  0
 14  4  1  1  0  0  0
  4 42  1  0  0  0  0
 15  5  1  1  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 48  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 11 30  1  0  0  0  0
 11 57  1  0  0  0  0
 12 32  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  6  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163321613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4BwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-3-acetoxy-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2S)-3-acetyloxy-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-3-acetyloxy-2-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-3-acetyloxy-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-3-acetyloxy-2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propyl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2S)-3-acetoxy-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O12/c1-10(22)29-8-12(31-20-19(28)18(27)17(26)15(7-21)32-20)9-30-16(25)5-3-11-2-4-13(23)14(24)6-11/h2-6,12,15,17-21,23-24,26-28H,7-9H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BTRIXFBTQFTXAB-SIGDFUGISA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
458.14242626

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O12

> <PUBCHEM_MOLECULAR_WEIGHT>
458.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(COC(=O)C=CC1=CC(=C(C=C1)O)O)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC(=C(C=C1)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.14242626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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  18  6
17  2  6
19  2  5
27  28  8
27  29  8
28  30  8
29  31  8
13  3  6
30  32  8
31  32  8
14  4  5
15  5  5

$$$$
