165430697
  -OEChem-04292400022D

 84 88  0     1  0  0  0  0  0999 V2000
    8.5991   -0.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -5.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -5.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950    1.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530    4.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -2.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953   -3.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   -4.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -1.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953   -2.6313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5273   -3.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   -2.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    2.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    3.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5890    5.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -3.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   -3.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039   -4.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054   -3.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -5.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -5.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    3.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010    5.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532    5.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    4.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  3 32  1  0  0  0  0
 20  4  1  6  0  0  0
  4 65  1  0  0  0  0
 21  5  1  1  0  0  0
  5 66  1  0  0  0  0
 23  6  1  6  0  0  0
  6 67  1  0  0  0  0
 29  7  1  6  0  0  0
  7 33  1  0  0  0  0
 24  8  1  6  0  0  0
  8 68  1  0  0  0  0
 25  9  1  1  0  0  0
  9 69  1  0  0  0  0
 27 10  1  1  0  0  0
 10 70  1  0  0  0  0
 11 30  1  0  0  0  0
 11 42  1  0  0  0  0
 12 31  1  0  0  0  0
 12 71  1  0  0  0  0
 13 34  1  0  0  0  0
 13 43  1  0  0  0  0
 14 36  2  0  0  0  0
 15 42  2  0  0  0  0
 16 44  1  0  0  0  0
 16 80  1  0  0  0  0
 17 48  1  0  0  0  0
 17 50  1  0  0  0  0
 18 49  1  0  0  0  0
 18 84  1  0  0  0  0
 19 49  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 30  1  1  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 31  1  6  0  0  0
 28 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
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  2  0  0  0  0
 35 41  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 72  1  0  0  0  0
 38 41  2  0  0  0  0
 38 73  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  2  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  1  0  0  0  0
 45 49  1  0  0  0  0
 45 76  1  0  0  0  0
 45 77  1  0  0  0  0
 46 48  1  0  0  0  0
 46 78  1  0  0  0  0
 47 48  2  0  0  0  0
 47 79  1  0  0  0  0
 50 81  1  0  0  0  0
 50 82  1  0  0  0  0
 50 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165430697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaONR6ieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-7-methoxy-4-oxo-2-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-1-benzopyran-3-yl]oxy]-2-oxanyl]methoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-oxo-3-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-4-oxo-2-[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-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H34O19/c1-44-13-6-14(33)20-15(7-13)47-28(11-2-4-12(5-3-11)46-30-26(42)24(40)21(37)16(9-32)48-30)29(23(20)39)50-31-27(43)25(41)22(38)17(49-31)10-45-19(36)8-18(34)35/h2-7,16-17,21-22,24-27,30-33,37-38,40-43H,8-10H2,1H3,(H,34,35)/t16-,17-,21-,22-,24+,25+,26-,27-,30-,31+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYXGNVPOKGCBIY-BJQVKHFCSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
710.16942885

> <PUBCHEM_MOLECULAR_FORMULA>
C31H34O19

> <PUBCHEM_MOLECULAR_WEIGHT>
710.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
298

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
710.16942885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <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>
27  10  5
13  34  8
13  43  8
22  30  5
28  31  6
26  3  5
32  34  8
32  36  8
33  37  8
33  38  8
35  40  8
35  41  8
36  39  8
37  40  8
38  41  8
39  43  8
39  44  8
20  4  6
43  46  8
44  47  8
46  48  8
47  48  8
21  5  5
23  6  6
29  7  6
24  8  6
25  9  5

$$$$
