12303943
  -OEChem-04282423262D

 53 55  0     1  0  0  0  0  0999 V2000
    4.2690   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.7150    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
 11  2  1  6  0  0  0
  2 39  1  0  0  0  0
 12  3  1  1  0  0  0
  3 40  1  0  0  0  0
 15  4  1  1  0  0  0
  4 17  1  0  0  0  0
 14  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 20  1  0  0  0  0
  7 46  1  0  0  0  0
  8 23  2  0  0  0  0
  9 29  1  0  0  0  0
  9 52  1  0  0  0  0
 10 31  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  1  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  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 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  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>
12303943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWGl4BUPuYfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(3,4-dihydroxyphenyl)-1-[2-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]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[3,4-bis(oxidanyl)phenyl]-1-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMVODIKHHIRSGI-RWGOFXMDSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
434.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.12129689

> <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>
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>
13  16  5
17  18  8
17  19  8
18  20  8
19  21  8
11  2  6
20  22  8
21  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
12  3  5
30  31  8
15  4  5
14  5  6

$$$$
