10258149
  -OEChem-04292400382D

 76 79  0     1  0  0  0  0  0999 V2000
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    8.0622   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263    6.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3923    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4607    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    4.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    4.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7214   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9904   -5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
 15  2  1  6  0  0  0
  2 20  1  0  0  0  0
 13  3  1  1  0  0  0
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 14  4  1  6  0  0  0
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 17  5  1  1  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  2  0  0  0  0
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  9 66  1  0  0  0  0
 10 34  1  0  0  0  0
 10 67  1  0  0  0  0
 11 35  1  0  0  0  0
 11 71  1  0  0  0  0
 12 37  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  1  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  2  0  0  0  0
 22 55  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 32  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 34  1  0  0  0  0
 29 60  1  0  0  0  0
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 30 61  1  0  0  0  0
 31 36  2  0  0  0  0
 31 62  1  0  0  0  0
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 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
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 34 35  2  0  0  0  0
 36 38  1  0  0  0  0
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 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 39 69  1  0  0  0  0
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 41 43  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10258149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAAABUAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAACCAAkIAAIiAEGiMgdNzKGNRqieSGlwBUPuYfK7LzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(E)-1-oxo-3-phenylprop-2-enoxy]methyl]-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(<I>E</I>)-3-phenylprop-2-enoyl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5S,6R)-4,5-bis(oxidanyl)-2-[4-(3-oxidanylidenebutyl)phenoxy]-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-3-yl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(3-ketobutyl)phenoxy]-6-[[(E)-3-phenylacryloyl]oxymethyl]tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+/t25-,28-,29+,30-,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AHLBWJHZDLMJOJ-SIHJTGPPSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
608.18937645

> <PUBCHEM_MOLECULAR_FORMULA>
C32H32O12

> <PUBCHEM_MOLECULAR_WEIGHT>
608.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C=CC3=CC=CC=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

> <PUBCHEM_CACTVS_TPSA>
189

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
608.18937645

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  21  8
19  22  8
15  2  6
21  26  8
22  27  8
23  29  8
23  30  8
25  26  8
25  27  8
29  34  8
13  3  5
30  33  8
33  35  8
34  35  8
38  40  8
38  41  8
14  4  6
40  42  8
41  43  8
42  44  8
43  44  8
17  5  5

$$$$
