24721490
  -OEChem-06252205272D

 53 55  0     1  0  0  0  0  0999 V2000
    6.0682   -2.6550    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.6663    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.6550    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.3198    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8003    3.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8003    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6663    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15  3  1  1  0  0  0
  3 17  1  0  0  0  0
 12  4  1  6  0  0  0
  4 39  1  0  0  0  0
 13  5  1  1  0  0  0
  5 40  1  0  0  0  0
 14  6  1  6  0  0  0
  6 41  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 48  1  0  0  0  0
  9 29  1  0  0  0  0
  9 32  1  0  0  0  0
 10 28  1  0  0  0  0
 10 49  1  0  0  0  0
 11 31  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  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  0  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 42  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 43  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
24721490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAEAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACR9AAAGgAACAAADBSwmAMyDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromenylium-3-yl]oxytetrahydropyran-3,4,5-triol;chloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R,5R)-2-[2-(3-methoxy-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromenylium-3-yl]oxyoxane-3,4,5-triol;chloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O10.ClH/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20;/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24);1H/t14-,18-,19+,21+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZTQGIZPDDMLVHP-WBHDIEPESA-N

> <PUBCHEM_EXACT_MASS>
468.0823246

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClO10

> <PUBCHEM_MOLECULAR_WEIGHT>
468.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@H]([C@@H]([C@@H](CO4)O)O)O)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.0823246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
19  20  8
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
15  3  5
30  31  8
12  4  6
13  5  5
14  6  6
7  18  8
7  21  8

$$$$
