73568
  -OEChem-05142411062D

 67 71  0     1  0  0  0  0  0999 V2000
    6.2828   -1.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492   -0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832   -2.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    1.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790    4.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    4.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    3.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -4.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903   -0.9926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6832   -1.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7173   -1.9585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8188   -0.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8100   -0.1872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7514   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692    3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    2.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8717   -1.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -2.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    0.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8019    0.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -1.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614   -1.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -3.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431    0.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    2.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -2.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    3.8780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4773    3.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    5.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -5.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -4.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
 20  3  1  6  0  0  0
  3 53  1  0  0  0  0
 22  4  1  6  0  0  0
  4 54  1  0  0  0  0
 23  5  1  1  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  2  0  0  0  0
  8 28  2  0  0  0  0
  9 29  2  0  0  0  0
 10 33  1  0  0  0  0
 10 59  1  0  0  0  0
 11 35  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 61  1  0  0  0  0
 13 38  1  0  0  0  0
 13 62  1  0  0  0  0
 14 39  1  0  0  0  0
 14 63  1  0  0  0  0
 15 40  1  0  0  0  0
 15 64  1  0  0  0  0
 16 43  1  0  0  0  0
 16 65  1  0  0  0  0
 17 44  1  0  0  0  0
 17 66  1  0  0  0  0
 18 45  1  0  0  0  0
 18 67  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  6  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  6  0  0  0
 22 23  1  0  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 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 30  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 55  1  0  0  0  0
 33 38  1  0  0  0  0
 34 41  2  0  0  0  0
 34 42  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 56  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  2  0  0  0  0
 41 44  1  0  0  0  0
 41 57  1  0  0  0  0
 42 43  2  0  0  0  0
 42 58  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAAABUAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAkIAAAiAEGiMgZNzKCNRqicQElwBUPuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,19<I>R</I>,21<I>S</I>,22<I>R</I>,23<I>R</I>)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0<SUP>4,9</SUP>.0<SUP>10,15</SUP>]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octakis(oxidanyl)-3,16-bis(oxidanylidene)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-diketo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUSDEZXZIZRFGC-XIGLUPEJSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
634.08061385

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22O18

> <PUBCHEM_MOLECULAR_WEIGHT>
634.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
311

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.08061385

> <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>
19  46  6
21  48  6
26  27  8
26  32  8
27  33  8
20  3  6
30  31  8
30  35  8
31  36  8
32  37  8
33  38  8
34  41  8
34  42  8
35  39  8
36  40  8
37  38  8
39  40  8
22  4  6
41  44  8
42  43  8
43  45  8
44  45  8
23  5  5

$$$$