14185727
  -OEChem-07302300132D

 74 78  0     1  0  0  0  0  0999 V2000
    6.8671   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.7857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -2.7857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -3.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -4.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -4.7857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -4.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -5.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -5.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -5.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    4.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  1  0  0  0  0
  4 59  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 20  1  0  0  0  0
  6 60  1  0  0  0  0
  7 22  1  0  0  0  0
  7 61  1  0  0  0  0
  8 25  1  0  0  0  0
  8 62  1  0  0  0  0
  9 26  1  0  0  0  0
  9 63  1  0  0  0  0
 10 28  1  0  0  0  0
 10 64  1  0  0  0  0
 11 29  1  0  0  0  0
 11 65  1  0  0  0  0
 12 31  1  0  0  0  0
 12 35  1  0  0  0  0
 13 32  2  0  0  0  0
 14 36  1  0  0  0  0
 14 71  1  0  0  0  0
 15 41  1  0  0  0  0
 15 72  1  0  0  0  0
 16 42  1  0  0  0  0
 16 73  1  0  0  0  0
 17 44  1  0  0  0  0
 17 74  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 66  1  0  0  0  0
 38 42  1  0  0  0  0
 38 67  1  0  0  0  0
 39 43  2  0  0  0  0
 39 68  1  0  0  0  0
 40 41  2  0  0  0  0
 40 69  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 43 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14185727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
RDUAJIJVNHKTQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
626.14829948

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O17

> <PUBCHEM_MOLECULAR_WEIGHT>
626.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
286

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
626.14829948

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <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>
18  1  3
21  1  3
12  31  8
12  35  8
24  28  3
27  29  3
30  31  8
30  32  8
32  33  8
33  35  8
33  36  8
34  38  8
34  39  8
35  37  8
36  40  8
37  41  8
38  42  8
39  43  8
19  4  3
40  41  8
42  44  8
43  44  8
23  5  3
20  6  3
22  7  3
25  8  3
26  9  3

$$$$
