5281757
  -OEChem-04282423102D

 51 54  0     1  0  0  0  0  0999 V2000
    5.1350   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    3.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    3.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -0.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -2.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    3.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570    4.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    2.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295    3.6142    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  1  0  0  0
  2 39  1  0  0  0  0
 12  3  1  6  0  0  0
  3 40  1  0  0  0  0
 14  4  1  1  0  0  0
  4 41  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 51  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  0  0  0  0
 13 34  1  1  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  6  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 44  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 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNzaGNRqCcWAl4BULuYfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HIWJJOYYZFELEZ-FFYOZGDPSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
432.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
432.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.10564683

> <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>
13  34  5
15  17  6
16  18  8
16  19  8
18  20  8
19  21  8
11  2  5
20  22  8
20  23  8
21  22  8
23  24  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
12  3  6
30  31  8
14  4  5
6  18  8
6  25  8

$$$$
