442615
  -OEChem-06252205472D

 73 77  0     1  0  0  0  0  0999 V2000
    8.5991   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -0.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -2.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555   -1.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2594   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7212   -1.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334    0.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6553   -3.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3936   -1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
 19  3  1  1  0  0  0
  3 58  1  0  0  0  0
 20  4  1  1  0  0  0
  4 59  1  0  0  0  0
 21  5  1  6  0  0  0
  5 60  1  0  0  0  0
 22  6  1  6  0  0  0
  6 61  1  0  0  0  0
 23  7  1  1  0  0  0
  7 62  1  0  0  0  0
 24  8  1  1  0  0  0
  8 63  1  0  0  0  0
  9 30  1  0  0  0  0
  9 36  1  0  0  0  0
 10 29  1  0  0  0  0
 10 64  1  0  0  0  0
 11 31  1  0  0  0  0
 11 65  1  0  0  0  0
 12 33  1  0  0  0  0
 12 67  1  0  0  0  0
 13 34  1  0  0  0  0
 13 68  1  0  0  0  0
 14 35  2  0  0  0  0
 15 41  1  0  0  0  0
 15 72  1  0  0  0  0
 16 43  1  0  0  0  0
 16 73  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 44  1  1  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 45  1  1  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  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 33  1  6  0  0  0
 25 52  1  0  0  0  0
 26 34  1  6  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 69  1  0  0  0  0
 40 42  2  0  0  0  0
 40 70  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNNzaGNRqCeWGl4BULuQfI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]-6,8-bis[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZLPSOQFIIQIIAX-VQVVXJKKSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
610.15338487

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O16

> <PUBCHEM_MOLECULAR_WEIGHT>
610.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
288

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.15338487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
162

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  44  5
18  45  5
25  33  6
26  34  6
27  29  8
27  30  8
28  29  8
28  31  8
19  3  5
30  32  8
31  32  8
32  35  8
35  37  8
36  37  8
38  39  8
38  40  8
39  41  8
20  4  5
40  42  8
41  43  8
42  43  8
21  5  6
22  6  6
23  7  5
24  8  5
9  30  8
9  36  8

$$$$
