74977725
  -OEChem-09302100072D

 54 57  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
    3.4030   -3.8696    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
    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
   12.0910    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.3696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.3696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.3696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.3696    0.0000 C   0  0  3  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
   10.3589    2.1863    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
   11.2269    2.6829    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
   11.2307    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
   10.3565    1.5663    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
   10.3690    4.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    2.4875    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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 25  2  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  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 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  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
 32 33  1  0  0  0  0
 32 50  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74977725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
801

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
XCKMDTYMOHXUHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
476.09547607

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O12

> <PUBCHEM_MOLECULAR_WEIGHT>
476.4

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

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

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.09547607

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
16  18  3
19  20  8
19  21  8
17  2  3
20  22  8
21  24  8
22  23  8
23  24  8
23  25  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
13  3  3
30  32  8
31  33  8
32  33  8
14  4  3
15  5  3
8  22  8
8  26  8

$$$$
