184512
  -OEChem-09292208512D

 70 74  0     1  0  0  0  0  0999 V2000
    6.0010   -2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830    0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353   -1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    5.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.4644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.5356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3751   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4695    4.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213    0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8795    2.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    2.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    3.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673    3.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014    5.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
 15  4  1  1  0  0  0
  4 53  1  0  0  0  0
 17  5  1  6  0  0  0
  5 57  1  0  0  0  0
 20  6  1  6  0  0  0
  6 58  1  0  0  0  0
 21  7  1  6  0  0  0
  7 59  1  0  0  0  0
 22  8  1  1  0  0  0
  8 60  1  0  0  0  0
  9 25  1  0  0  0  0
  9 62  1  0  0  0  0
 10 26  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  1  0  0  0  0
 11 64  1  0  0  0  0
 12 32  2  0  0  0  0
 13 40  1  0  0  0  0
 13 70  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 24  1  0  0  0  0
 16 43  1  6  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 25  1  1  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  6  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 37 39  2  0  0  0  0
 37 67  1  0  0  0  0
 38 40  2  0  0  0  0
 38 68  1  0  0  0  0
 39 40  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
184512

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
922

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O13/c1-10-19(32)21(34)23(36)27(37-10)40-26-22(35)20(33)17(9-28)39-25(26)18-14(30)7-6-13-15(31)8-16(38-24(13)18)11-2-4-12(29)5-3-11/h2-8,10,17,19-23,25-30,32-36H,9H2,1H3/t10-,17+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QWQINSCQRIBWBV-VEWXVMPQSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
562.16864101

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O13

> <PUBCHEM_MOLECULAR_WEIGHT>
562.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.16864101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
19  1  5
10  26  8
10  33  8
16  43  6
18  25  5
23  27  6
24  26  8
24  28  8
26  29  8
28  30  8
29  31  8
29  32  8
30  31  8
32  34  8
33  34  8
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
15  4  5
17  5  6
20  6  6
21  7  6
22  8  5

$$$$
