133611769
  -OEChem-04292400412D

 54 57  0     1  0  0  0  0  0999 V2000
    5.1350   -2.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    4.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    4.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -4.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -4.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384    4.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    4.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    1.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1703    3.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    3.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    5.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    5.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1302    5.9322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126    6.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    5.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 40  1  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 16  1  0  0  0  0
  6 43  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 29  1  0  0  0  0
  9 32  1  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  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 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 50  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>
133611769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAABCAAIAABAAAIQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-hydroxy-5-methoxyphenyl)-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-hydroxy-5-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-(3-hydroxy-5-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-(3-methoxy-5-oxidanyl-phenyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-hydroxy-5-methoxy-phenyl)-7-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O10/c1-29-13-5-10(4-11(24)6-13)15-9-30-16-7-12(2-3-14(16)18(15)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MMZAWANLDLVWNL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
446.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
14  16  3
17  18  8
17  19  8
18  20  8
19  22  8
15  2  3
20  21  8
21  22  8
21  23  8
23  24  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
11  3  3
30  31  8
12  4  3
13  5  3
7  20  8
7  25  8

$$$$
