442813
  -OEChem-05042408332D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1350   -2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    5.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462    6.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -1.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -1.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    1.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    2.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1703    2.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    4.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766    4.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541    5.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    6.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3382    6.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
  3 39  1  0  0  0  0
 11  4  1  6  0  0  0
  4 40  1  0  0  0  0
 12  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  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  1  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 45  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
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaENRqieWCl4BUPqYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methoxyphenyl)-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]oxychromen-4-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MGJLSBDCWOSMHL-MIUGBVLSSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
430.12638228

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
430.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.12638228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  15  5
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
14  2  5
20  21  8
20  22  8
22  23  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
10  3  5
11  4  6
12  5  6
7  19  8
7  24  8

$$$$