11169452
  -OEChem-06252205272D

 74 78  0     1  0  0  0  0  0999 V2000
    6.8671   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2143    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.5033    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691    3.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    2.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -1.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    0.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -0.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 20  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
 22  4  1  1  0  0  0
  4 29  1  0  0  0  0
 18  5  1  1  0  0  0
  5 58  1  0  0  0  0
 19  6  1  6  0  0  0
  6 59  1  0  0  0  0
 21  7  1  1  0  0  0
  7 60  1  0  0  0  0
 24  8  1  6  0  0  0
  8 61  1  0  0  0  0
 25  9  1  1  0  0  0
  9 62  1  0  0  0  0
 10 27  1  0  0  0  0
 10 63  1  0  0  0  0
 11 28  1  0  0  0  0
 11 64  1  0  0  0  0
 12 30  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 71  1  0  0  0  0
 14 40  1  0  0  0  0
 14 72  1  0  0  0  0
 15 41  1  0  0  0  0
 15 73  1  0  0  0  0
 16 43  1  0  0  0  0
 16 74  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  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 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  1  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  6  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 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 66  1  0  0  0  0
 37 41  1  0  0  0  0
 37 67  1  0  0  0  0
 38 42  2  0  0  0  0
 38 68  1  0  0  0  0
 39 40  2  0  0  0  0
 39 69  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 70  1  0  0  0  0
M  CHG  1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
11169452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
899

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SXYMMDGPXYVCER-WGNLCONDSA-O

> <PUBCHEM_EXACT_MASS>
611.16120990

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31O16+

> <PUBCHEM_MOLECULAR_WEIGHT>
611.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
260

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
611.16120990

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
171

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  6
20  1  6
12  30  8
12  34  8
23  27  5
26  28  6
29  30  8
29  31  8
31  32  8
32  34  8
32  35  8
33  37  8
33  38  8
34  36  8
35  39  8
36  40  8
37  41  8
38  42  8
39  40  8
22  4  5
41  43  8
42  43  8
18  5  5
19  6  6
21  7  5
24  8  6
25  9  5

$$$$
