6072
  -OEChem-05302104152D

 55 57  0     1  0  0  0  0  0999 V2000
    5.1350   -0.1550    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   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    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
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8450    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
   11.1972    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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  1  0  0  0
  3 39  1  0  0  0  0
 12  4  1  6  0  0  0
  4 40  1  0  0  0  0
 13  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 21  1  0  0  0  0
  7 51  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 52  1  0  0  0  0
 10 31  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 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  1  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  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  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
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2,4-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-3-(4-hydroxyphenyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2,4-dihydroxy-6-[(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]-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOUVKUPGCMBWBT-QNDFHXLGSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
436.13694696

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O10

> <PUBCHEM_MOLECULAR_WEIGHT>
436.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[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>
436.13694696

> <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>
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>
14  16  5
17  18  8
17  19  8
18  21  8
19  23  8
15  2  5
21  25  8
23  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
11  3  5
30  31  8
12  4  6
13  5  6

$$$$
