441688
  -OEChem-05302104232D

 74 78  0     1  0  0  0  0  0999 V2000
   11.2079   -1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    0.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926   -2.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130   -3.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -0.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9282   -2.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504    2.1330    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.1208    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9745    1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9976    3.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -2.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3246   -2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.3812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4759   -1.3768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1963   -2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.3812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3477   -0.8868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.3812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0565   -2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6273    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787    1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939    3.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1259    3.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977   -2.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8579   -3.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -2.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8144   -0.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6525   -3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4495   -3.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -3.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8463   -4.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0753   -1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201   -0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4616   -2.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    2.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354    0.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    3.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    2.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2729    4.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5150    1.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048    4.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
 25  3  1  6  0  0  0
  3 30  1  0  0  0  0
 26  4  1  1  0  0  0
  4 29  1  0  0  0  0
 17  5  1  6  0  0  0
  5 58  1  0  0  0  0
 18  6  1  1  0  0  0
  6 59  1  0  0  0  0
 19  7  1  1  0  0  0
  7 60  1  0  0  0  0
 20  8  1  6  0  0  0
  8 61  1  0  0  0  0
 21  9  1  1  0  0  0
  9 62  1  0  0  0  0
 22 10  1  6  0  0  0
 10 63  1  0  0  0  0
 11 27  1  0  0  0  0
 11 65  1  0  0  0  0
 12 28  1  0  0  0  0
 12 66  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  2  0  0  0  0
 14 37  1  0  0  0  0
 14 71  1  0  0  0  0
 15 41  1  0  0  0  0
 15 73  1  0  0  0  0
 16 43  1  0  0  0  0
 16 74  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  6  0  0  0
 23 50  1  0  0  0  0
 24 28  1  1  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 64  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  2  0  0  0  0
 36 68  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 69  1  0  0  0  0
 40 42  2  0  0  0  0
 40 70  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 72  1  0  0  0  0
M  CHG  1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
441688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
899

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACR9AAAGgAACAAADBSwmAMwDsAABkCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RDFLLVCQYHQOBU-ZOTFFYTFSA-O

> <PUBCHEM_EXACT_MASS>
611.16120990

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31O16+

> <PUBCHEM_MOLECULAR_WEIGHT>
611.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
260

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
611.16120990

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
22  10  6
13  33  8
13  34  8
23  27  6
24  28  5
29  31  8
29  35  8
25  3  6
30  32  8
30  33  8
31  32  8
31  34  8
34  36  8
35  37  8
36  37  8
38  39  8
38  40  8
39  41  8
26  4  5
40  42  8
41  43  8
42  43  8
17  5  6
18  6  5
19  7  5
20  8  6
21  9  5

$$$$
