5319024
  -OEChem-04292400102D

 60 63  0     1  0  0  0  0  0999 V2000
    5.1350   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    3.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    4.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    4.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    4.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    4.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    1.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    1.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
  3 44  1  0  0  0  0
 15  4  1  6  0  0  0
  4 45  1  0  0  0  0
 16  5  1  6  0  0  0
  5 46  1  0  0  0  0
  6 19  1  0  0  0  0
  6 47  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 27  1  0  0  0  0
  9 35  1  0  0  0  0
 10 26  1  0  0  0  0
 10 52  1  0  0  0  0
 11 30  1  0  0  0  0
 11 53  1  0  0  0  0
 12 32  1  0  0  0  0
 12 36  1  0  0  0  0
 13 34  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  1  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 31  2  0  0  0  0
 27 30  2  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 29 33  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 51  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-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-hydroxy-3-methoxyphenyl)-8-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-hydroxy-3-methoxyphenyl)-8-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-hydroxy-3-methoxyphenyl)-8-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-8-methoxy-2-(3-methoxy-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O13/c1-32-12-5-8(3-4-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3/t13-,15-,17+,18-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XZGXHUKLGCOGII-FTVHLUNLSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
508.12169082

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O13

> <PUBCHEM_MOLECULAR_WEIGHT>
508.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
205

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.12169082

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
17  19  5
18  2  5
20  21  8
20  22  8
22  23  8
23  24  8
23  26  8
24  27  8
25  28  8
25  29  8
26  31  8
27  30  8
28  32  8
29  33  8
14  3  5
30  31  8
32  34  8
33  34  8
15  4  6
16  5  6
7  21  8
7  24  8

$$$$
