10027940
  -OEChem-04282423302D

 50 55  0     1  0  0  0  0  0999 V2000
    5.1350   -1.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194    1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    2.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    4.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174    5.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225    2.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.4544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.4543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.4543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8014    2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    3.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    4.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    3.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    5.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -0.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860    3.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    5.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    5.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1717   -0.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
  3 42  1  0  0  0  0
 15  4  1  6  0  0  0
  4 43  1  0  0  0  0
 16  5  1  6  0  0  0
  5 44  1  0  0  0  0
  6 19  1  0  0  0  0
  6 47  1  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 34  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 11 25  1  0  0  0  0
 11 50  1  0  0  0  0
 12 30  2  0  0  0  0
 13 33  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  1  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 26  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 46  1  0  0  0  0
 34 48  1  0  0  0  0
 34 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10027940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
838

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0aJECAAAAAEiRQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgdNzKGNBqieyOlwBUPuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
12-hydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
12-hydroxy-13-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
12-hydroxy-13-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.0<SUP>2,6</SUP>.0<SUP>8,18</SUP>.0<SUP>15,19</SUP>]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione

> <PUBCHEM_IUPAC_NAME>
12-hydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-12-oxidanyl-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
12-hydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16O13/c22-3-9-12(23)14(25)15(26)21(32-9)31-7-1-5-10-11-6(19(27)33-17(10)13(7)24)2-8-16(30-4-29-8)18(11)34-20(5)28/h1-2,9,12,14-15,21-26H,3-4H2/t9-,12-,14+,15-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDAFRNDKIRARME-OZJCBLQYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
476.05909056

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16O13

> <PUBCHEM_MOLECULAR_WEIGHT>
476.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)OC6C(C(C(C(O6)CO)O)O)O)C(=O)O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O3

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.05909056

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
17  19  5
18  2  5
20  25  8
20  26  8
21  22  8
21  23  8
21  24  8
22  27  8
22  28  8
23  26  8
23  30  8
24  25  8
27  29  8
28  32  8
28  33  8
29  31  8
14  3  5
31  32  8
15  4  6
16  5  6
7  24  8
7  33  8
8  27  8
8  30  8

$$$$
