14583621
  -OEChem-09062604202D

 54 57  0     1  0  0  0  0  0999 V2000
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -0.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861   -1.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   -0.7262    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 40  1  0  0  0  0
 12  3  1  6  0  0  0
  3 41  1  0  0  0  0
 14  4  1  1  0  0  0
  4 42  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 49  1  0  0  0  0
  9 23  2  0  0  0  0
 10 32  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  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 36  1  0  0  0  0
 15 17  1  6  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  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 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  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 32  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14583621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNzaGNRqCeWCl4BULuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-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-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-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]-2-(4-hydroxyphenyl)-7-methoxy-5-oxidanyl-chromen-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O10/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)17(14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-24,26-29H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHPLIFSIFJSIBY-PGPONNFDSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
446.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_SMILES>
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  25  8
24  25  8
26  28  8
26  29  8
28  30  8
29  31  8
12  3  6
30  32  8
31  32  8
14  4  5
5  18  8
5  24  8

$$$$
