15344014
  -OEChem-09042503462D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1350   -1.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.3696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1025    5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    3.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    4.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    1.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    4.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    2.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7225    5.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1049    5.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825    5.1819    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 39  1  0  0  0  0
 14  4  1  6  0  0  0
  4 40  1  0  0  0  0
 13  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 46  1  0  0  0  0
 10 24  2  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  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 37  1  0  0  0  0
 16 38  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 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  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 32  1  0  0  0  0
 31 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15344014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfK7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)14-8-13(24)16-12(23)6-11(7-15(16)32-14)31-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWVNKIJIVBIMSW-SXFAUFNYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
460.10056145

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O11

> <PUBCHEM_MOLECULAR_WEIGHT>
460.4

> <PUBCHEM_SMILES>
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.10056145

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  20  8
19  21  8
16  2  5
20  23  8
21  22  8
22  23  8
22  24  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
12  3  5
30  32  8
31  32  8
14  4  6
13  5  6
8  21  8
8  25  8

$$$$
