5322088
  -OEChem-04282422562D

 65 68  0     1  0  0  0  0  0999 V2000
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -4.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
 13  2  1  6  0  0  0
  2 47  1  0  0  0  0
 14  3  1  1  0  0  0
  3 48  1  0  0  0  0
 17  4  1  1  0  0  0
  4 19  1  0  0  0  0
 16  5  1  6  0  0  0
  5 49  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8 30  1  0  0  0  0
  8 60  1  0  0  0  0
  9 31  1  0  0  0  0
  9 61  1  0  0  0  0
 10 32  1  0  0  0  0
 10 62  1  0  0  0  0
 11 37  1  0  0  0  0
 11 64  1  0  0  0  0
 12 38  1  0  0  0  0
 12 65  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  1  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 33  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  2  0  0  0  0
 36 59  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 39 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5322088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
795

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAAABUAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgdNzKGNRqieSGlwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[4-[(<I>E</I>)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R,6S)-6-[4-[(E)-2-[3,5-bis(oxidanyl)phenyl]ethenyl]phenoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HQQSMUBDNVIUPF-XMPPFBFMSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
542.14242626

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26O12

> <PUBCHEM_MOLECULAR_WEIGHT>
542.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.14242626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
15  18  5
19  21  8
19  22  8
13  2  6
21  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  31  8
28  30  8
14  3  5
30  32  8
31  32  8
34  35  8
34  36  8
35  38  8
36  37  8
37  39  8
38  39  8
17  4  5
16  5  6

$$$$
