5487461
  -OEChem-03132309172D

 45 49  0     1  0  0  0  0  0999 V2000
    6.2949    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    5.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    3.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872    4.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -4.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632   -5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    4.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3995    3.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1312    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4192    2.4886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1509    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -3.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    4.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    4.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    3.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    2.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    1.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    0.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    5.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    4.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    3.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -3.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    1.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -4.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -5.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
  3 39  1  0  0  0  0
 14  4  1  6  0  0  0
  4 40  1  0  0  0  0
 15  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 29  1  0  0  0  0
  9 44  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 12 31  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  2  0  0  0  0
 26 29  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgdNzKGNBqieyOlwBUPuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6,7,14-trihydroxy-13-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7,14-trihydroxy-13-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.0<SUP>4,16</SUP>.0<SUP>11,15</SUP>]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_NAME>
6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7,14-tris(oxidanyl)-13-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KNURQRIPZJJYQO-PJIMMEPBSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
434.04852588

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14O12

> <PUBCHEM_MOLECULAR_WEIGHT>
434.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.04852588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
88

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  8
18  21  8
18  22  8
19  23  8
19  24  8
16  2  5
20  25  8
20  26  8
21  24  8
21  27  8
22  23  8
25  28  8
25  30  8
26  29  8
29  31  8
13  3  5
30  31  8
14  4  6
15  5  6
6  22  8
6  28  8
7  26  8
7  27  8

$$$$
