16398538
  -OEChem-04282423172D

 54 57  0     1  0  0  0  0  0999 V2000
    5.1350   -2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033    2.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    5.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -3.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    4.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    4.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438    2.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    5.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1450    6.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    6.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 40  1  0  0  0  0
 12  4  1  6  0  0  0
  4 41  1  0  0  0  0
 14  5  1  6  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 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  9 28  1  0  0  0  0
  9 51  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  1  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  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 21  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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  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>
16398538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-7-methoxy-3-[4-[(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]oxyphenyl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFUWGCQDMVDLIR-RECXWPGBSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
446.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  5
17  18  8
17  19  8
18  21  8
19  22  8
15  2  5
20  21  8
20  22  8
23  24  8
23  27  8
24  25  8
25  26  8
25  28  8
26  29  8
28  31  8
29  30  8
11  3  5
30  31  8
12  4  6
14  5  6
7  26  8
7  27  8

$$$$
