3082645
  -OEChem-04232402492D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1350    0.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -3.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    2.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3991    0.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2594   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235   -2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955   -1.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955    1.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2608    1.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7212   -2.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    0.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334   -0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6553   -3.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3936   -2.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 14  2  1  1  0  0  0
  2 41  1  0  0  0  0
 15  3  1  6  0  0  0
  3 42  1  0  0  0  0
 16  4  1  1  0  0  0
  4 44  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  1  0  0  0  0
  6 47  1  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
  8 22  1  0  0  0  0
  8 49  1  0  0  0  0
 25  9  1  6  0  0  0
  9 50  1  0  0  0  0
 10 27  2  0  0  0  0
 11 31  1  0  0  0  0
 11 54  1  0  0  0  0
 12 33  1  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  1  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  6  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 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 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3082645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNNzaGNRqCeWGl4BULuQfI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(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]-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-27,29-31H,5H2/t11-,14-,17+,18+,19-,20-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OSFCFXQMAHURHU-FWCPWLSYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
466.11112613

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O12

> <PUBCHEM_MOLECULAR_WEIGHT>
466.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
218

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.11112613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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
17  19  6
18  20  8
18  22  8
14  2  5
20  21  8
21  23  8
22  26  8
23  26  8
24  28  5
28  29  8
28  30  8
29  31  8
15  3  6
30  32  8
31  33  8
32  33  8
16  4  5
25  9  6

$$$$
