30231
  -OEChem-05042404052D

 79 82  0     1  0  0  0  0  0999 V2000
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    6.8671   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -4.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -4.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -4.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -4.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -4.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -3.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19  1  1  6  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
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 17  4  1  1  0  0  0
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 21  5  1  1  0  0  0
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 18  6  1  6  0  0  0
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 20  7  1  1  0  0  0
  7 61  1  0  0  0  0
 23  8  1  1  0  0  0
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 24  9  1  6  0  0  0
  9 63  1  0  0  0  0
 10 26  1  0  0  0  0
 10 64  1  0  0  0  0
 11 31  1  0  0  0  0
 11 69  1  0  0  0  0
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 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
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 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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 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  2  0  0  0  0
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 35 68  1  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 73  1  0  0  0  0
 39 41  2  0  0  0  0
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 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 75  1  0  0  0  0
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 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
882

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,6-bis(oxidanyl)phenyl]-3-(4-methoxy-3-oxidanyl-phenyl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ITVGXXMINPYUHD-CUVHLRMHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
612.20542044

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36O15

> <PUBCHEM_MOLECULAR_WEIGHT>
612.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
612.20542044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
16  1  6
19  1  6
22  26  5
25  27  5
28  29  8
28  30  8
29  32  8
30  31  8
31  33  8
32  33  8
37  38  8
37  39  8
38  40  8
39  41  8
17  4  5
40  42  8
41  42  8
21  5  5
18  6  6
20  7  5
23  8  5
24  9  6

$$$$