467297
  -OEChem-03292509112D

 53 56  0     1  0  0  0  0  0999 V2000
    6.0682   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6444    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4 22  1  0  0  0  0
  4 46  1  0  0  0  0
  5 24  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 48  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 30  1  0  0  0  0
  9 49  1  0  0  0  0
 10 31  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  1  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
467297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzKGNRqCeSOlwBULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,5-dihydroxy-4-methoxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dihydroxy-4-methoxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2<I>H</I>-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-3,4-dihydro-2H-chromen-3-yl] 4-methoxy-3,5-bis(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dihydroxy-4-methoxy-benzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BXDRTHBTGNNTEW-NHCUHLMSSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
456.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
456.4

> <PUBCHEM_SMILES>
COC1=C(C=C(C=C1O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.10564683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  16  5
14  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  24  8
11  2  5
20  25  8
21  22  8
24  26  8
25  26  8
27  28  8
27  29  8
28  31  8
29  30  8
30  32  8
31  32  8

$$$$
