441674
  -OEChem-04282423312D

 73 77  0     1  0  0  0  0  0999 V2000
    6.8671    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2526    0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    3.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -4.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    4.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    4.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
 21  2  1  1  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
 17  4  1  6  0  0  0
  4 58  1  0  0  0  0
 18  5  1  1  0  0  0
  5 59  1  0  0  0  0
 24  6  1  1  0  0  0
  6 28  1  0  0  0  0
 19  7  1  6  0  0  0
  7 60  1  0  0  0  0
 20  8  1  6  0  0  0
  8 61  1  0  0  0  0
 22  9  1  6  0  0  0
  9 62  1  0  0  0  0
 23 10  1  1  0  0  0
 10 63  1  0  0  0  0
 11 29  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 70  1  0  0  0  0
 13 39  1  0  0  0  0
 13 71  1  0  0  0  0
 14 40  1  0  0  0  0
 14 72  1  0  0  0  0
 15 42  1  0  0  0  0
 15 73  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  1  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 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  6  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 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 65  1  0  0  0  0
 36 40  1  0  0  0  0
 36 66  1  0  0  0  0
 37 41  2  0  0  0  0
 37 67  1  0  0  0  0
 38 39  2  0  0  0  0
 38 68  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 69  1  0  0  0  0
M  CHG  1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
441674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACR9AAAGgAACAAADBSwmAMyDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-2-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromenylium-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-methyl-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol

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

> <PUBCHEM_IUPAC_INCHIKEY>
USNPULRDBDVJAO-FXCAAIILSA-O

> <PUBCHEM_EXACT_MASS>
595.16629528

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31O15+

> <PUBCHEM_MOLECULAR_WEIGHT>
595.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
240

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
595.16629528

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
23  10  5
11  29  8
11  33  8
16  25  5
21  2  5
26  27  6
28  29  8
28  30  8
30  31  8
31  33  8
31  34  8
32  36  8
32  37  8
33  35  8
34  38  8
35  39  8
36  40  8
37  41  8
38  39  8
17  4  6
40  42  8
41  42  8
18  5  5
24  6  5
19  7  6
20  8  6
22  9  6

$$$$
