85174581
  -OEChem-05302104322D

 73 77  0     1  0  0  0  0  0999 V2000
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   11.3769   -2.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0497   -4.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051   -3.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8181    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2938    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0109   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540   -3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9502    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5773   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193   -1.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655   -3.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6658   -3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1581    4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2962    4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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  9 61  1  0  0  0  0
 10 26  1  0  0  0  0
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 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
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 21 48  1  0  0  0  0
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 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 63  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
85174581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIEAAAAAAACBQAAAGgAACAAADFSwmAMyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [5-[[3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxy]-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-7-yl]oxy]-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-[4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-[2-(4-hydroxyphenyl)-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [5-(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IJUKPRHUCJJFTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
606.15847025

> <PUBCHEM_MOLECULAR_FORMULA>
C28H30O15

> <PUBCHEM_MOLECULAR_WEIGHT>
606.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
231

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
606.15847025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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  1  3
20  1  3
11  31  8
11  36  8
23  26  3
27  28  8
27  29  8
28  31  8
29  32  8
31  33  8
32  33  8
33  35  8
35  37  8
36  37  8
38  39  8
38  40  8
39  41  8
17  4  3
40  42  8
41  43  8
42  43  8
18  5  3
19  6  3
22  7  3
21  8  3

$$$$
