137321127
  -OEChem-04292400392D

 56 59  0     1  0  0  0  0  0999 V2000
    5.1350   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.1796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2192    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    3.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    1.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1408    0.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071    0.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    0.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5312    1.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    4.9896    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
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
  3 40  1  0  0  0  0
 14  4  1  6  0  0  0
  4 41  1  0  0  0  0
 13  5  1  6  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  1  0  0  0  0
  9 52  1  0  0  0  0
 10 26  2  0  0  0  0
 11 33  1  0  0  0  0
 11 56  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  1  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 34  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137321127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfK7LzOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-6-[2-(2-ethyl-4-hydroxy-phenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-6-[[2-(2-ethyl-4-hydroxyphenyl)-5-hydroxy-4-oxo-1-benzopyran-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-6-[2-(2-ethyl-4-hydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-6-[2-(2-ethyl-4-hydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[2-(2-ethyl-4-oxidanyl-phenyl)-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-6-[2-(2-ethyl-4-hydroxy-phenyl)-5-hydroxy-4-keto-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O11/c1-2-9-5-10(24)3-4-12(9)15-8-14(26)17-13(25)6-11(7-16(17)33-15)32-23-20(29)18(27)19(28)21(34-23)22(30)31/h3-8,18-21,23-25,27-29H,2H2,1H3,(H,30,31)/t18-,19-,20+,21-,23?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BKQIIWPJQUZEPQ-XURRJDJLSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
474.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
474.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=CC(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=CC(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.11621151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  5
18  19  8
18  20  8
19  21  8
16  2  3
20  23  8
21  22  8
22  23  8
22  26  8
24  28  8
25  27  8
25  30  8
26  28  8
27  31  8
12  3  5
30  32  8
31  33  8
32  33  8
14  4  6
13  5  6
8  21  8
8  24  8

$$$$
