101101153
  -OEChem-04282423162D

 54 57  0     1  0  0  0  0  0999 V2000
    5.1350   -1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    1.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    3.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.8659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909    4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    3.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    4.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808    2.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933    5.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7868    2.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931    4.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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
 13  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 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 46  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  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  1  0  0  0
 14 36  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 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  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 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101101153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-6-methoxy-2-phenyl-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-6-methoxy-2-phenyl-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-6-methoxy-2-phenyl-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-6-methoxy-2-phenyl-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-6-methoxy-5-oxidanyl-2-phenyl-chromen-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O10/c1-29-21-14(31-22-20(28)19(27)17(25)15(9-23)32-22)8-13-16(18(21)26)11(24)7-12(30-13)10-5-3-2-4-6-10/h2-8,15,17,19-20,22-23,25-28H,9H2,1H3/t15-,17-,19+,20-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RQZJKRNQAPBBAP-IWLDQSELSA-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=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  5
17  18  8
17  19  8
18  22  8
19  20  8
15  2  5
20  21  8
21  22  8
21  23  8
23  25  8
24  25  8
26  28  8
26  29  8
28  30  8
29  31  8
11  3  5
30  32  8
31  32  8
12  4  6
13  5  6
7  20  8
7  24  8

$$$$
