176440
  -OEChem-06252205282D

 55 57  0     1  0  0  0  0  0999 V2000
    8.5991    1.7143    0.0000 Cl  0  5  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
    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    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7857    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  2  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
    8.5991   -1.2857    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
    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
    8.0622   -1.5957    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
    4.5449    3.0707    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
   11.1972    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.0957    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
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  1  1  0  0  0
  3 20  1  0  0  0  0
 14  4  1  1  0  0  0
  4 42  1  0  0  0  0
 15  5  1  1  0  0  0
  5 43  1  0  0  0  0
 16  6  1  6  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 26  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 32  1  0  0  0  0
 11 53  1  0  0  0  0
 12 33  1  0  0  0  0
 12 54  1  0  0  0  0
 13 34  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  1  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 33  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
176440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAEAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAAiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17+,18+,19-,21-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJWIIMLSNZOCBP-KGDMUXNNSA-N

> <PUBCHEM_EXACT_MASS>
500.0721538

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClO12

> <PUBCHEM_MOLECULAR_WEIGHT>
500.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.0721538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
217

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  5
20  21  8
20  22  8
22  23  8
23  24  8
23  26  8
24  27  8
25  28  8
25  29  8
26  30  8
27  31  8
28  33  8
29  32  8
18  3  5
30  31  8
32  34  8
33  34  8
14  4  5
15  5  5
16  6  6
8  21  8
8  24  8

$$$$
