443648
  -OEChem-05302104232D

 52 55  0     1  0  0  0  0  0999 V2000
    5.1350   -1.2857    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
    6.8671   -3.2857    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
    7.7331    1.2143    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2308    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2857    0.0000 C   0  0  1  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
    6.0010   -2.7857    0.0000 C   0  0  2  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
    6.0010   -1.7857    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
    6.8671   -0.2857    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
    6.0010    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2143    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
    8.5991   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2857    0.0000 C   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
    6.0010   -3.4057    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
    6.0010   -1.1657    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
    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
    6.8671   -3.9057    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
    5.4641   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 39  1  0  0  0  0
 12  4  1  6  0  0  0
  4 40  1  0  0  0  0
 13  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 50  1  0  0  0  0
  9 28  1  0  0  0  0
  9 51  1  0  0  0  0
 10 31  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  1  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
443648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWKl4BUPuYfK7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ABVCUBUIXWJYSE-GQUPQBGVSA-O

> <PUBCHEM_EXACT_MASS>
433.11347186

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21O10+

> <PUBCHEM_MOLECULAR_WEIGHT>
433.4

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

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

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.11347186

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  16  5
17  18  8
17  19  8
19  20  8
15  2  5
20  21  8
20  23  8
21  24  8
22  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  28  8
29  31  8
11  3  5
30  31  8
12  4  6
13  5  6
7  18  8
7  21  8

$$$$
