138911431
  -OEChem-04232403242D

 59 62  0     1  0  0  0  0  0999 V2000
    5.1350   -2.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4695    4.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.2836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.2836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    4.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375    4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    4.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    2.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    2.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    4.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    6.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295    3.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756    3.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    4.8338    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
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
  3 43  1  0  0  0  0
 14  4  1  6  0  0  0
  4 44  1  0  0  0  0
 15  5  1  6  0  0  0
  5 45  1  0  0  0  0
  6 18  1  0  0  0  0
  6 46  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
  9 49  1  0  0  0  0
 10 25  2  0  0  0  0
 11 32  1  0  0  0  0
 11 35  1  0  0  0  0
 12 34  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  1  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 48  1  0  0  0  0
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 28 31  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138911431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
776

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2<I>R</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]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XVNKSNSGLVWSFS-IJLXDYNCSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
492.12677620

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O12

> <PUBCHEM_MOLECULAR_WEIGHT>
492.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
185

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.12677620

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
16  18  5
19  20  8
19  21  8
17  2  6
20  24  8
21  22  8
22  23  8
23  24  8
23  25  8
25  26  8
26  27  8
28  30  8
28  31  8
13  3  5
30  32  8
31  33  8
32  34  8
33  34  8
14  4  6
15  5  6
7  22  8
7  27  8

$$$$
