5487635
  -OEChem-04282423152D

 70 74  0     1  0  0  0  0  0999 V2000
    6.8671   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -4.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -4.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -4.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -4.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    4.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 22  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
 21  4  1  1  0  0  0
  4 28  1  0  0  0  0
 18  5  1  1  0  0  0
  5 56  1  0  0  0  0
 19  6  1  6  0  0  0
  6 57  1  0  0  0  0
 23  7  1  6  0  0  0
  7 58  1  0  0  0  0
 24  8  1  1  0  0  0
  8 59  1  0  0  0  0
 25  9  1  6  0  0  0
  9 60  1  0  0  0  0
 10 26  1  0  0  0  0
 10 61  1  0  0  0  0
 11 29  1  0  0  0  0
 11 33  1  0  0  0  0
 12 30  2  0  0  0  0
 13 34  1  0  0  0  0
 13 67  1  0  0  0  0
 14 39  1  0  0  0  0
 14 68  1  0  0  0  0
 15 40  1  0  0  0  0
 15 69  1  0  0  0  0
 16 42  1  0  0  0  0
 16 70  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 26  1  1  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 62  1  0  0  0  0
 36 40  1  0  0  0  0
 36 63  1  0  0  0  0
 37 41  2  0  0  0  0
 37 64  1  0  0  0  0
 38 39  2  0  0  0  0
 38 65  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(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>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NKFZLEYLWAFYEH-CJNLAGEVSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
596.13773480

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28O16

> <PUBCHEM_MOLECULAR_WEIGHT>
596.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
266

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.13773480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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  1  6
22  1  5
11  29  8
11  33  8
20  26  5
28  29  8
28  30  8
30  31  8
31  33  8
31  34  8
32  36  8
32  37  8
33  35  8
34  38  8
35  39  8
36  40  8
37  41  8
38  39  8
21  4  5
40  42  8
41  42  8
18  5  5
19  6  6
23  7  6
24  8  5
25  9  6

$$$$
