107971
  -OEChem-11242522442D

 50 53  0     1  0  0  0  0  0999 V2000
    5.1350   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    5.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346    3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    4.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6385    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    4.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -1.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -1.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    0.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    1.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    2.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1703    2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707    4.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766    4.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163    6.0919    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 38  1  0  0  0  0
 11  4  1  6  0  0  0
  4 39  1  0  0  0  0
 12  5  1  6  0  0  0
  5 40  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  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 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  1  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  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 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  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 44  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 45  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 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KYQZWONCHDNPDP-QNDFHXLGSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
416.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
416.4

> <PUBCHEM_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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

$$$$
