155289775
  -OEChem-12152106192D

 72 76  0     1  0  0  0  0  0999 V2000
    6.0010   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    2.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -4.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    4.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 17  4  1  1  0  0  0
  4 58  1  0  0  0  0
 18  5  1  6  0  0  0
  5 59  1  0  0  0  0
 23  6  1  1  0  0  0
  6 28  1  0  0  0  0
 21  7  1  6  0  0  0
  7 60  1  0  0  0  0
 22  8  1  1  0  0  0
  8 61  1  0  0  0  0
 24  9  1  6  0  0  0
  9 62  1  0  0  0  0
 10 26  1  0  0  0  0
 10 63  1  0  0  0  0
 11 29  1  0  0  0  0
 11 33  1  0  0  0  0
 12 30  2  0  0  0  0
 13 34  1  0  0  0  0
 13 70  1  0  0  0  0
 14 39  1  0  0  0  0
 14 71  1  0  0  0  0
 15 42  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 26  1  6  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 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  1  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 64  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  0  0  0  0
 37 41  2  0  0  0  0
 37 66  1  0  0  0  0
 38 39  2  0  0  0  0
 38 67  1  0  0  0  0
 40 42  2  0  0  0  0
 40 68  1  0  0  0  0
 41 42  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155289775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
985

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22-,24-,26+,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YFPYXTNSQOUHPS-BJFAUXDDSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
594.15847025

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O15

> <PUBCHEM_MOLECULAR_WEIGHT>
594.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.15847025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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  1  6
19  1  5
11  29  8
11  33  8
20  26  6
25  27  5
28  29  8
28  30  8
30  31  8
31  33  8
31  34  8
32  36  8
32  37  8
33  35  8
34  38  8
35  39  8
36  40  8
37  41  8
38  39  8
17  4  5
40  42  8
41  42  8
18  5  6
23  6  5
21  7  6
22  8  5
24  9  6

$$$$
