5319460
  -OEChem-10112121032D

 56 59  0     1  0  0  0  0  0999 V2000
    5.1350   -1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    3.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.7836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    2.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    3.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    4.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    4.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    4.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.4036    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
 17  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
  3 42  1  0  0  0  0
 14  4  1  6  0  0  0
  4 43  1  0  0  0  0
 15  5  1  6  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 51  1  0  0  0  0
 10 27  1  0  0  0  0
 10 34  1  0  0  0  0
 11 28  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 56  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  1  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 33  2  0  0  0  0
 31 49  1  0  0  0  0
 32 33  1  0  0  0  0
 32 50  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>
5319460

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(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>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PMKDGKVUENNUGX-OOVDEOTFSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
478.11112613

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O12

> <PUBCHEM_MOLECULAR_WEIGHT>
478.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
196

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.11112613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
57

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  5
19  20  8
19  21  8
17  2  5
21  22  8
22  23  8
22  25  8
23  26  8
24  29  8
24  30  8
25  27  8
26  28  8
27  28  8
29  31  8
13  3  5
30  32  8
31  33  8
32  33  8
14  4  6
15  5  6
7  20  8
7  23  8

$$$$
