5318765
  -OEChem-04282423302D

 80 84  0     1  0  0  0  0  0999 V2000
   10.3312   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2857    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
   10.3312    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2143    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
    7.6950    2.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530    5.7836    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
    3.4030    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -4.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -4.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -4.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7857    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
   11.1972    1.7143    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
    5.1350    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    4.7836    0.0000 C   0  0  0  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
   12.9292   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -4.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -5.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    4.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173    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
   14.6613   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 22  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
 20  4  1  1  0  0  0
  4 64  1  0  0  0  0
 24  5  1  1  0  0  0
  5 31  1  0  0  0  0
 21  6  1  6  0  0  0
  6 65  1  0  0  0  0
 25  7  1  6  0  0  0
  7 66  1  0  0  0  0
 26  8  1  6  0  0  0
  8 67  1  0  0  0  0
 27  9  1  1  0  0  0
  9 68  1  0  0  0  0
 10 29  1  0  0  0  0
 10 34  1  0  0  0  0
 11 32  1  0  0  0  0
 11 37  1  0  0  0  0
 12 33  2  0  0  0  0
 13 34  2  0  0  0  0
 14 39  1  0  0  0  0
 14 77  1  0  0  0  0
 15 44  1  0  0  0  0
 15 78  1  0  0  0  0
 16 45  1  0  0  0  0
 16 79  1  0  0  0  0
 17 45  2  0  0  0  0
 18 48  1  0  0  0  0
 18 80  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 23 29  1  1  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  6  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 36 42  1  0  0  0  0
 37 40  2  0  0  0  0
 38 45  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 71  1  0  0  0  0
 41 46  1  0  0  0  0
 41 72  1  0  0  0  0
 42 47  2  0  0  0  0
 42 73  1  0  0  0  0
 43 44  2  0  0  0  0
 43 74  1  0  0  0  0
 46 48  2  0  0  0  0
 46 75  1  0  0  0  0
 47 48  1  0  0  0  0
 47 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaONR6ieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]methoxy]-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-keto-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H32O18/c1-10-20(37)23(40)25(42)29(44-10)48-28-24(41)21(38)16(9-43-18(36)8-17(34)35)46-30(28)47-27-22(39)19-14(33)6-13(32)7-15(19)45-26(27)11-2-4-12(31)5-3-11/h2-7,10,16,20-21,23-25,28-33,37-38,40-42H,8-9H2,1H3,(H,34,35)/t10-,16+,20-,21+,23+,24-,25+,28+,29-,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JTOOPMHFLOLUPJ-BAIKRSKJSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
680.15886417

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32O18

> <PUBCHEM_MOLECULAR_WEIGHT>
680.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(=O)O)O)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]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(=O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
289

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.15886417

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <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>
19  1  6
22  1  5
11  32  8
11  37  8
23  29  5
28  30  6
31  32  8
31  33  8
33  35  8
35  37  8
35  39  8
36  41  8
36  42  8
37  40  8
39  43  8
20  4  5
40  44  8
41  46  8
42  47  8
43  44  8
46  48  8
47  48  8
24  5  5
21  6  6
25  7  6
26  8  6
27  9  5

$$$$
