5483905
  -OEChem-05122423112D

 72 76  0     1  0  0  0  0  0999 V2000
    6.8671   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    3.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -3.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -3.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -3.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -2.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    4.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 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
  3 25  1  0  0  0  0
 17  4  1  1  0  0  0
  4 58  1  0  0  0  0
 21  5  1  1  0  0  0
  5 28  1  0  0  0  0
 18  6  1  6  0  0  0
  6 59  1  0  0  0  0
 20  7  1  1  0  0  0
  7 60  1  0  0  0  0
 23  8  1  1  0  0  0
  8 61  1  0  0  0  0
 24  9  1  6  0  0  0
  9 62  1  0  0  0  0
 10 26  1  0  0  0  0
 10 63  1  0  0  0  0
 11 31  1  0  0  0  0
 11 35  1  0  0  0  0
 12 32  1  0  0  0  0
 12 66  1  0  0  0  0
 13 34  2  0  0  0  0
 14 36  1  0  0  0  0
 14 69  1  0  0  0  0
 15 42  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  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 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  1  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  1  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  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 67  1  0  0  0  0
 39 41  2  0  0  0  0
 39 68  1  0  0  0  0
 40 42  2  0  0  0  0
 40 70  1  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5483905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
985

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNRqieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(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-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[(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]-3,5-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(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-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-[(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-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(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-(4-hydroxyphenyl)-3,5-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(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-3,5-dihydroxy-2-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZEJXENDZTYVXDP-CSJHBIPPSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
594.15847025

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O15

> <PUBCHEM_MOLECULAR_WEIGHT>
594.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)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(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.15847025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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
11  31  8
11  35  8
22  26  5
25  27  5
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
33  34  8
34  36  8
35  36  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

$$$$