440308
  -OEChem-05072418072D

 69 72  0     1  0  0  0  0  0999 V2000
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 21  2  1  6  0  0  0
  2 25  1  0  0  0  0
 19  3  1  1  0  0  0
  3 53  1  0  0  0  0
 20  4  1  6  0  0  0
  4 54  1  0  0  0  0
 23  5  1  1  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 28  2  0  0  0  0
 10 35  1  0  0  0  0
 10 61  1  0  0  0  0
 11 36  1  0  0  0  0
 11 62  1  0  0  0  0
 12 39  1  0  0  0  0
 12 63  1  0  0  0  0
 13 40  1  0  0  0  0
 13 64  1  0  0  0  0
 14 41  1  0  0  0  0
 14 65  1  0  0  0  0
 15 42  1  0  0  0  0
 15 66  1  0  0  0  0
 16 43  1  0  0  0  0
 16 67  1  0  0  0  0
 17 44  1  0  0  0  0
 17 68  1  0  0  0  0
 18 45  1  0  0  0  0
 18 69  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  1  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 31 36  1  0  0  0  0
 31 55  1  0  0  0  0
 32 35  2  0  0  0  0
 32 56  1  0  0  0  0
 33 40  1  0  0  0  0
 33 57  1  0  0  0  0
 34 39  2  0  0  0  0
 34 58  1  0  0  0  0
 35 41  1  0  0  0  0
 36 41  2  0  0  0  0
 37 44  1  0  0  0  0
 37 59  1  0  0  0  0
 38 43  2  0  0  0  0
 38 60  1  0  0  0  0
 39 42  1  0  0  0  0
 40 42  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAAABUAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAkIAAAiAEGiMgZNzKCNRqicQElwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-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>)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R,6S)-3,4-bis(oxidanyl)-5,6-bis[[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,3S,4S,5R,6S)-5,6-digalloyloxy-3,4-dihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LLENXGNWVNSBQG-VFTFQOQOSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
636.09626391

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24O18

> <PUBCHEM_MOLECULAR_WEIGHT>
636.5

> <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)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)O)O

> <PUBCHEM_CACTVS_TPSA>
311

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
636.09626391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <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>
21  2  6
22  24  5
27  31  8
27  32  8
29  33  8
29  34  8
19  3  5
30  37  8
30  38  8
31  36  8
32  35  8
33  40  8
34  39  8
35  41  8
36  41  8
37  44  8
38  43  8
39  42  8
20  4  6
40  42  8
43  45  8
44  45  8
23  5  5

$$$$