21589942
  -OEChem-04292400062D

 49 52  0     1  0  0  0  0  0999 V2000
    5.1350    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    2.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -2.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.2352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2594   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7212   -1.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6553   -3.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3936   -1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 12  3  1  1  0  0  0
  3 38  1  0  0  0  0
 13  4  1  6  0  0  0
  4 39  1  0  0  0  0
 14  5  1  6  0  0  0
  5 40  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  8 22  1  0  0  0  0
  8 45  1  0  0  0  0
  9 23  2  0  0  0  0
 10 29  1  0  0  0  0
 10 48  1  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  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 42  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 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21589942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O11/c21-8-2-1-7(3-9(8)22)13-4-10(23)15-11(24)5-14(17(27)19(15)30-13)31-20-18(28)16(26)12(25)6-29-20/h1-5,12,16,18,20-22,24-28H,6H2/t12-,16+,18-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JZTWSAIHBOFVRO-MINVPOHDSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
434.08491139

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O11

> <PUBCHEM_MOLECULAR_WEIGHT>
434.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.08491139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

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

$$$$
