156155
  -OEChem-04282423292D

 55 58  0     1  0  0  0  0  0999 V2000
    6.3301   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8181    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733    5.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -4.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -3.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -4.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -3.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9502   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9579    1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297    3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1015    4.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -6.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5016   -1.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -1.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    0.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3601    1.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    2.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3654    2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717    4.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5114    6.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  6  0  0  0
  3 41  1  0  0  0  0
 12  4  1  1  0  0  0
  4 42  1  0  0  0  0
 14  5  1  6  0  0  0
  5 43  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  9 24  2  0  0  0  0
 10 33  1  0  0  0  0
 10 55  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 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  1  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  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 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  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
M  END
> <PUBCHEM_COMPOUND_CID>
156155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZMOZJTDOTOZVRT-DODNOZFWSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
458.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
458.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  16  5
17  18  8
17  19  8
18  20  8
19  23  8
15  2  5
20  21  8
21  23  8
21  24  8
24  25  8
25  27  8
28  29  8
28  30  8
29  31  8
11  3  6
30  32  8
31  33  8
32  33  8
12  4  5
14  5  6
7  20  8
7  27  8

$$$$
