65238
  -OEChem-04272400482D

 99104  0     1  0  0  0  0  0999 V2000
    8.5991    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 27  2  1  1  0  0  0
  2 33  1  0  0  0  0
 28  3  1  6  0  0  0
  3 34  1  0  0  0  0
 29  4  1  6  0  0  0
  4 35  1  0  0  0  0
 31  5  1  1  0  0  0
  5 36  1  0  0  0  0
  6 32  1  0  0  0  0
  6 39  1  0  0  0  0
  7 33  2  0  0  0  0
  8 34  2  0  0  0  0
  9 35  2  0  0  0  0
 10 36  2  0  0  0  0
 11 39  2  0  0  0  0
 12 51  1  0  0  0  0
 12 85  1  0  0  0  0
 13 52  1  0  0  0  0
 13 86  1  0  0  0  0
 14 53  1  0  0  0  0
 14 87  1  0  0  0  0
 15 54  1  0  0  0  0
 15 88  1  0  0  0  0
 16 55  1  0  0  0  0
 16 89  1  0  0  0  0
 17 56  1  0  0  0  0
 17 90  1  0  0  0  0
 18 59  1  0  0  0  0
 18 91  1  0  0  0  0
 19 60  1  0  0  0  0
 19 92  1  0  0  0  0
 20 61  1  0  0  0  0
 20 93  1  0  0  0  0
 21 62  1  0  0  0  0
 21 94  1  0  0  0  0
 22 63  1  0  0  0  0
 22 95  1  0  0  0  0
 23 64  1  0  0  0  0
 23 96  1  0  0  0  0
 24 65  1  0  0  0  0
 24 97  1  0  0  0  0
 25 66  1  0  0  0  0
 25 98  1  0  0  0  0
 26 67  1  0  0  0  0
 26 99  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 28 30  1  0  0  0  0
 28 69  1  0  0  0  0
 29 31  1  0  0  0  0
 29 70  1  0  0  0  0
 30 32  1  1  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 43  2  0  0  0  0
 37 44  1  0  0  0  0
 38 45  2  0  0  0  0
 38 46  1  0  0  0  0
 39 42  1  0  0  0  0
 40 47  2  0  0  0  0
 40 48  1  0  0  0  0
 41 49  2  0  0  0  0
 41 50  1  0  0  0  0
 42 57  2  0  0  0  0
 42 58  1  0  0  0  0
 43 52  1  0  0  0  0
 43 75  1  0  0  0  0
 44 51  2  0  0  0  0
 44 76  1  0  0  0  0
 45 54  1  0  0  0  0
 45 77  1  0  0  0  0
 46 53  2  0  0  0  0
 46 78  1  0  0  0  0
 47 56  1  0  0  0  0
 47 79  1  0  0  0  0
 48 55  2  0  0  0  0
 48 80  1  0  0  0  0
 49 62  1  0  0  0  0
 49 81  1  0  0  0  0
 50 61  2  0  0  0  0
 50 82  1  0  0  0  0
 51 59  1  0  0  0  0
 52 59  2  0  0  0  0
 53 60  1  0  0  0  0
 54 60  2  0  0  0  0
 55 63  1  0  0  0  0
 56 63  2  0  0  0  0
 57 66  1  0  0  0  0
 57 83  1  0  0  0  0
 58 65  2  0  0  0  0
 58 84  1  0  0  0  0
 61 64  1  0  0  0  0
 62 64  2  0  0  0  0
 65 67  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
15

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAAAAAABVAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAkIAAAiAEGiMgZJzKCNRqicQElwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-3,4,5,6-tetragalloyloxytetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QJYNZEYHSMRWBK-NIKIMHBISA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
940.11818112

> <PUBCHEM_MOLECULAR_FORMULA>
C41H32O26

> <PUBCHEM_MOLECULAR_WEIGHT>
940.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

> <PUBCHEM_CACTVS_TPSA>
444

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
940.11818112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
67

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
27  2  5
28  3  6
30  32  5
37  43  8
37  44  8
38  45  8
38  46  8
29  4  6
40  47  8
40  48  8
41  49  8
41  50  8
42  57  8
42  58  8
43  52  8
44  51  8
45  54  8
46  53  8
47  56  8
48  55  8
49  62  8
31  5  5
50  61  8
51  59  8
52  59  8
53  60  8
54  60  8
55  63  8
56  63  8
57  66  8
58  65  8
61  64  8
62  64  8
65  67  8
66  67  8

$$$$