74819354
  -OEChem-09302100102D

 52 55  0     1  0  0  0  0  0999 V2000
    5.1350   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    3.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.8729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.8729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.8671   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.6896    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7628    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -3.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6293    3.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    3.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    3.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    2.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    5.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    2.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7688    4.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
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  7 17  1  0  0  0  0
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 11 13  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
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 25 27  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
74819354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-phenyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-phenyl-7-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-11-6-12(23)17-13(24)8-14(29-15(17)7-11)10-4-2-1-3-5-10/h1-7,14,16,18-23,25-27H,8-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
GPGFGFUBECSNTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
418.12638228

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.12638228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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  15  3
16  21  8
16  23  8
17  25  3
19  20  8
19  21  8
14  2  3
20  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
10  3  3
11  4  3
12  5  3

$$$$
