5490799
  -OEChem-04292400412D

 54 57  0     1  0  0  0  0  0999 V2000
    5.1350   -2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871    0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809    3.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3970    1.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.6608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    3.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508    3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    3.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    4.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168    5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    0.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0902    3.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    2.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    4.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    5.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    4.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268    4.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0538    5.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2068    6.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
  3 40  1  0  0  0  0
 13  4  1  6  0  0  0
  4 41  1  0  0  0  0
 14  5  1  6  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  2  0  0  0  0
  9 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 28  1  0  0  0  0
 10 48  1  0  0  0  0
 11 29  1  0  0  0  0
 11 32  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 17  1  1  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 47  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5490799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWKl4BUPuYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxy-3,4-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-3,4-dimethoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxy-3,4-dimethoxy-7-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

> <PUBCHEM_IUPAC_NAME>
1-hydroxy-3,4-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-dimethoxy-1-oxidanyl-xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-3,4-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O11/c1-28-12-6-10(23)14-15(24)9-5-8(3-4-11(9)31-20(14)19(12)29-2)30-21-18(27)17(26)16(25)13(7-22)32-21/h3-6,13,16-18,21-23,25-27H,7H2,1-2H3/t13-,16-,17+,18-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVZPRERNBNKYMD-GUFUGUNKSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
450.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
450.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.11621151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

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

$$$$
