137347179
  -OEChem-04282423322D

 51 53  0     1  0  0  0  0  0999 V2000
    9.1709    0.8687    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -3.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198    0.5597    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.7935    1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    3.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0824   -3.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5929   -2.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2839   -2.0146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9019   -2.0146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3328   -1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903   -2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -2.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -3.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -2.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -1.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    2.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -2.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -0.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    4.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5292   -0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431   -4.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741   -2.9034    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
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
 13  4  1  6  0  0  0
  4 39  1  0  0  0  0
 14  5  1  1  0  0  0
  5 40  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 47  1  0  0  0  0
  9 29  1  0  0  0  0
  9 48  1  0  0  0  0
 10 30  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 32  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  1  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 26 31  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
137347179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAEAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAAiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5,7-dihydroxy-chromenylium-2-yl]benzene-1,2,3-triol;chloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[3-[(3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxychromenylium-2-yl]benzene-1,2,3-triol;chloride

> <PUBCHEM_IUPAC_NAME>
5-[3-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxychromenylium-2-yl]benzene-1,2,3-triol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[3-[(3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5,7-bis(oxidanyl)chromenylium-2-yl]benzene-1,2,3-triol;chloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O11.ClH/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7;/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26);1H/t15-,17-,18+,20?;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
GAULMASLJMFDEL-STHKZPLESA-N

> <PUBCHEM_EXACT_MASS>
470.0615891

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19ClO11

> <PUBCHEM_MOLECULAR_WEIGHT>
470.8

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.0615891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  17  5
18  19  8
18  20  8
20  21  8
21  22  8
21  24  8
22  25  8
23  26  8
23  27  8
24  28  8
25  29  8
26  31  8
27  30  8
28  29  8
16  3  3
30  32  8
31  32  8
13  4  6
14  5  5
7  19  8
7  22  8

$$$$
