5281810
  -OEChem-09272320512D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1350   -2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    2.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    4.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412    4.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694    6.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
  3 41  1  0  0  0  0
 13  4  1  6  0  0  0
  4 42  1  0  0  0  0
 14  5  1  6  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  2  0  0  0  0
 11 33  1  0  0  0  0
 11 55  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  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  1  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-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>
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-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)-6-methoxy-5-oxidanyl-chromen-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CNOURESJATUGPN-UDEBZQQRSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
462.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
462.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.11621151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  5
18  19  8
18  20  8
19  23  8
16  2  5
20  21  8
21  22  8
22  23  8
22  24  8
24  25  8
25  26  8
27  29  8
27  30  8
29  31  8
12  3  5
30  32  8
31  33  8
32  33  8
13  4  6
14  5  6
7  21  8
7  26  8

$$$$