5318240
  -OEChem-03292509192D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1350   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    3.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.8729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626   -0.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    2.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    4.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    5.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    2.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344    4.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
  3 41  1  0  0  0  0
 14  4  1  6  0  0  0
  4 42  1  0  0  0  0
 15  5  1  6  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 46  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 27  1  0  0  0  0
 10 50  1  0  0  0  0
 11 25  2  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  1  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  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
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNRqieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,6-trihydroxy-2-(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>
3,5,6-trihydroxy-2-(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>
3,5,6-trihydroxy-2-(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>
3,5,6-trihydroxy-2-(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-2-(4-hydroxyphenyl)-3,5,6-tris(oxidanyl)chromen-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O12/c22-6-11-14(25)17(28)19(30)21(33-11)32-10-5-9-12(15(26)13(10)24)16(27)18(29)20(31-9)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-26,28-30H,6H2/t11-,14-,17+,19-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IYEWEDZIDUAUTD-HSOQPIRZSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
464.09547607

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O12

> <PUBCHEM_MOLECULAR_WEIGHT>
464.4

> <PUBCHEM_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.09547607

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  5
19  20  8
19  21  8
17  2  5
20  22  8
21  24  8
22  23  8
23  24  8
23  25  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
13  3  5
30  32  8
31  33  8
32  33  8
14  4  6
15  5  6
7  22  8
7  26  8

$$$$
