5320735
  -OEChem-10302206022D

 53 55  0     1  0  0  0  0  0999 V2000
    5.1350   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    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   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    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    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  1  0  0  0
  2 39  1  0  0  0  0
 13  3  1  6  0  0  0
  3 40  1  0  0  0  0
 16  4  1  1  0  0  0
  4 18  1  0  0  0  0
 15  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 25  2  0  0  0  0
 10 29  1  0  0  0  0
 10 52  1  0  0  0  0
 11 31  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  1  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgdNjKGNRqieSOlwBEPuYfK7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxybenzoic acid [3-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-hydroxy-4-[(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]oxyphenyl]methyl 3,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxybenzoic acid [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O11/c21-7-15-16(25)17(26)18(27)20(31-15)30-14-4-1-9(5-13(14)24)8-29-19(28)10-2-3-11(22)12(23)6-10/h1-6,15-18,20-27H,7-8H2/t15-,16-,17+,18-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MFOVLHFTNQGRLH-BFMVXSJESA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
438.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
438.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.11621151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  17  5
18  19  8
18  20  8
19  22  8
12  2  5
20  23  8
21  22  8
21  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
13  3  6
30  31  8
16  4  5
15  5  6

$$$$
