101011018
  -OEChem-09042503422D

 84 87  0     1  0  0  0  0  0999 V2000
    9.4651    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    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
   12.0632   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -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
   10.3312    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    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
   16.3933    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    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
   10.3312    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    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
   11.1972    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -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
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.2500    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
    8.5991   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8700    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
   16.3933    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  0  0  0
  1 29  1  0  0  0  0
 24  2  1  6  0  0  0
  2 30  1  0  0  0  0
 25  3  1  1  0  0  0
  3 64  1  0  0  0  0
 26  4  1  1  0  0  0
  4 31  1  0  0  0  0
  5 27  1  0  0  0  0
  5 34  1  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 34  2  0  0  0  0
 11 43  1  0  0  0  0
 11 73  1  0  0  0  0
 12 44  1  0  0  0  0
 12 74  1  0  0  0  0
 13 45  1  0  0  0  0
 13 75  1  0  0  0  0
 14 46  1  0  0  0  0
 14 76  1  0  0  0  0
 15 47  1  0  0  0  0
 15 77  1  0  0  0  0
 16 48  1  0  0  0  0
 16 78  1  0  0  0  0
 17 51  1  0  0  0  0
 17 79  1  0  0  0  0
 18 52  1  0  0  0  0
 18 80  1  0  0  0  0
 19 53  1  0  0  0  0
 19 81  1  0  0  0  0
 20 54  1  0  0  0  0
 20 82  1  0  0  0  0
 21 55  1  0  0  0  0
 21 83  1  0  0  0  0
 22 56  1  0  0  0  0
 22 84  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  2  0  0  0  0
 35 42  1  0  0  0  0
 36 44  1  0  0  0  0
 36 65  1  0  0  0  0
 37 43  2  0  0  0  0
 37 66  1  0  0  0  0
 38 46  1  0  0  0  0
 38 67  1  0  0  0  0
 39 45  2  0  0  0  0
 39 68  1  0  0  0  0
 40 49  2  0  0  0  0
 40 50  1  0  0  0  0
 41 52  1  0  0  0  0
 41 69  1  0  0  0  0
 42 51  2  0  0  0  0
 42 70  1  0  0  0  0
 43 47  1  0  0  0  0
 44 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 48  2  0  0  0  0
 49 55  1  0  0  0  0
 49 71  1  0  0  0  0
 50 54  2  0  0  0  0
 50 72  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  2  0  0  0  0
 54 56  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101011018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PgAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGgAACAAADBSgmAIwDoAABgCIAijSiAICAAAkIAAAiAFGiMgJNzaCNR6CcQEl4BULuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris[oxo-(3,4,5-trihydroxyphenyl)methoxy]hexyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-hydroxy-6-oxo-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5R)-2-oxidanyl-6-oxidanylidene-3,4,5-tris[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]hexyl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-3,4,5-trigalloyloxy-2-hydroxy-6-keto-hexyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H28O22/c35-9-24(54-32(50)12-3-17(38)26(46)18(39)4-12)30(56-34(52)14-7-21(42)28(48)22(43)8-14)29(55-33(51)13-5-19(40)27(47)20(41)6-13)23(44)10-53-31(49)11-1-15(36)25(45)16(37)2-11/h1-9,23-24,29-30,36-48H,10H2/t23-,24+,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVQQJCYNJAWGKW-XSHKJCDBSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
788.10722252

> <PUBCHEM_MOLECULAR_FORMULA>
C34H28O22

> <PUBCHEM_MOLECULAR_WEIGHT>
788.6

> <PUBCHEM_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C=O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
385

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
788.10722252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
23  1  6
24  2  6
25  3  5
32  36  8
32  37  8
33  38  8
33  39  8
35  41  8
35  42  8
36  44  8
37  43  8
38  46  8
39  45  8
26  4  5
40  49  8
40  50  8
41  52  8
42  51  8
43  47  8
44  47  8
45  48  8
46  48  8
49  55  8
50  54  8
51  53  8
52  53  8
54  56  8
55  56  8

$$$$
