163194163
  -OEChem-03292509292D

 58 61  0     1  0  0  0  0  0999 V2000
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    5.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    2.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    4.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    2.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348    2.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112    3.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
 14  2  1  1  0  0  0
  2 44  1  0  0  0  0
 15  3  1  6  0  0  0
  3 45  1  0  0  0  0
 17  4  1  1  0  0  0
  4 46  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8 25  1  0  0  0  0
  8 53  1  0  0  0  0
  9 26  2  0  0  0  0
 10 29  2  0  0  0  0
 11 34  1  0  0  0  0
 11 56  1  0  0  0  0
 12 35  1  0  0  0  0
 12 57  1  0  0  0  0
 13 36  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  1  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  6  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 54  1  0  0  0  0
 33 34  2  0  0  0  0
 33 55  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163194163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
851

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAACCAAkIAAAiAEGiMgNNzaGNRqCeWGl4BULuYfK7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-2-methyl-4-oxo-chromen-8-yl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-2-methyl-4-oxo-1-benzopyran-8-yl)-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R,6S)-6-[2-methyl-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-8-yl]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-4-keto-2-methyl-chromen-8-yl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3/t14-,18-,19+,20-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LEHONRZMEVUGDI-LWMOOPSISA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
506.10604075

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O13

> <PUBCHEM_MOLECULAR_WEIGHT>
506.4

> <PUBCHEM_SMILES>
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.10604075

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
16  39  5
18  20  6
19  21  8
19  22  8
14  2  5
21  23  8
22  24  8
23  25  8
23  26  8
24  25  8
26  28  8
27  28  8
15  3  6
31  32  8
31  33  8
32  35  8
33  34  8
34  36  8
35  36  8
17  4  5
6  21  8
6  27  8

$$$$
