13388423
  -OEChem-04292400062D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1350   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    1.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1152    2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    4.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.1725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.1725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.1725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.1725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    2.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5191    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511    2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909    4.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550    3.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    3.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808    1.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    4.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933    4.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6533    2.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1253    4.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  1  0  0  0  0
  9 48  1  0  0  0  0
 10 25  2  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13388423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O12/c22-6-14-16(27)18(29)19(30)21(33-14)32-13-5-11(26)15-10(25)4-12(31-20(15)17(13)28)7-1-2-8(23)9(24)3-7/h1-5,14,16,18-19,21-24,26-30H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
BIPHTXZNUUXTIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
464.09547607

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O12

> <PUBCHEM_MOLECULAR_WEIGHT>
464.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.09547607

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
16  18  3
19  20  8
19  21  8
17  2  3
20  22  8
21  24  8
22  23  8
23  24  8
23  25  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
13  3  3
30  32  8
31  33  8
32  33  8
14  4  3
15  5  3
7  22  8
7  26  8

$$$$
