71593116
  -OEChem-01022602042D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1350    0.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -3.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    2.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.0148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2594   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235   -2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7234   -2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    0.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7212   -2.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    0.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334   -0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6553   -3.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0314   -2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2616   -1.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4155   -1.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  1  0  0  0
  2 41  1  0  0  0  0
 13  3  1  6  0  0  0
  3 42  1  0  0  0  0
 15  4  1  1  0  0  0
  4 43  1  0  0  0  0
  5 18  1  0  0  0  0
  5 45  1  0  0  0  0
  6 19  1  0  0  0  0
  6 46  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 24  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 30  1  0  0  0  0
 11 52  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 17  1  0  0  0  0
 14 36  1  1  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  6  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71593116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNNzaGNRqCeWOl4BULuQfI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O11/c1-31-12-3-2-8(4-9(12)24)13-5-10(25)16-14(32-13)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ADVFPEKLSDNTRV-DGHBBABESA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
462.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
462.4

> <PUBCHEM_SMILES>
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
186

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  36  5
16  18  6
17  19  8
17  20  8
19  21  8
12  2  5
20  22  8
21  23  8
21  24  8
22  23  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
13  3  6
30  32  8
31  32  8
15  4  5
8  23  8
8  25  8

$$$$
