176419466
  -OEChem-09062604202D

 71 75  0     1  0  0  0  0  0999 V2000
    6.8671    0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    4.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555    5.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.4221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.5779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.4221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2594    4.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235    5.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953    3.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914    4.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7890   -0.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -4.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -2.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2700   -2.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5380   -4.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9349    1.7450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5334    3.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8531    5.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21  2  1  1  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  6  0  0  0
  4 56  1  0  0  0  0
 17  5  1  1  0  0  0
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 18  6  1  6  0  0  0
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 23  8  1  1  0  0  0
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 24  9  1  6  0  0  0
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 10 28  1  0  0  0  0
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 14 71  1  0  0  0  0
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 20 47  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
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 33 34  1  0  0  0  0
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 37 39  1  0  0  0  0
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 38 40  2  0  0  0  0
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 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176419466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
939

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqicWAl4BUPuYfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(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-[[(2<I>R</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]oxymethyl]oxan-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O14/c28-7-15-19(32)22(35)24(37)27(41-15)39-9-16-20(33)21(34)23(36)26(40-16)17-14(30)6-5-12-18(31)13(8-38-25(12)17)10-1-3-11(29)4-2-10/h1-6,8,15-16,19-24,26-30,32-37H,7,9H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNYIOXJTNSDQBI-WIQAIWCDSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
578.16355563

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O14

> <PUBCHEM_MOLECULAR_WEIGHT>
578.5

> <PUBCHEM_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
578.16355563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
10  28  8
10  35  8
15  20  5
19  46  6
21  2  5
25  27  5
26  28  8
26  29  8
28  30  8
29  31  8
30  32  8
30  33  8
31  32  8
33  34  8
34  35  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
16  4  6
40  41  8
17  5  5
18  6  6
22  7  6
23  8  5
24  9  6

$$$$
