5318059
  -OEChem-01022602032D

 54 57  0     1  0  0  0  0  0999 V2000
    5.1350   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    1.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    4.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -3.1725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    2.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511    2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909    4.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550    3.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467    3.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808    1.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    4.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7868    2.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933    4.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1253    4.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
  3 40  1  0  0  0  0
 14  4  1  6  0  0  0
  4 41  1  0  0  0  0
 15  5  1  6  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 46  1  0  0  0  0
 11 25  2  0  0  0  0
 12 34  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  1  0  0  0
 17 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 34  2  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
793

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-1-benzopyran-7-yl]oxy]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-6-methoxy-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-6-methoxy-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVEZRDBRYNJUDQ-QSUZLTIMSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
476.09547607

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O12

> <PUBCHEM_MOLECULAR_WEIGHT>
476.4

> <PUBCHEM_SMILES>
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.09547607

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
17  18  5
19  20  8
19  21  8
16  2  5
20  24  8
21  22  8
22  23  8
23  24  8
23  25  8
25  27  8
26  27  8
28  30  8
28  31  8
13  3  5
30  32  8
31  33  8
32  34  8
33  34  8
14  4  6
15  5  6
8  22  8
8  26  8

$$$$
