14034248
  -OEChem-04282423332D

 55 57  0     1  0  0  0  0  0999 V2000
    4.2690    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 26  1  0  0  0  0
 10 51  1  0  0  0  0
 11 27  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  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 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14034248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAkIAAIiAEGiMgZNzKCNRqicQElwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-1-oxo-3-phenylprop-2-enoxy]-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4,5-dihydroxy-6-(hydroxymethyl)-3-[(<I>E</I>)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-[(E)-3-phenylprop-2-enoyl]oxy-oxan-2-yl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [4,5-dihydroxy-6-methylol-3-[(E)-3-phenylacryloyl]oxy-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
FISMJUPMCGKNNX-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
462.11621151

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O11

> <PUBCHEM_MOLECULAR_WEIGHT>
462.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)/C=C/C(=O)OC2C(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.11621151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
15  17  3
14  2  3
20  22  8
20  23  8
22  26  8
23  25  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
12  3  3
30  32  8
31  33  8
32  33  8
13  4  3
16  5  3

$$$$
