11619501
  -OEChem-09062604142D

 62 63  0     1  0  0  0  0  0999 V2000
    5.1350   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5991    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    3.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991    3.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1817    4.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4914    4.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091    3.7659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191    3.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991    3.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891    1.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891    4.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6550    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  6  0  0  0
  2 42  1  0  0  0  0
 13  3  1  1  0  0  0
  3 43  1  0  0  0  0
 16  4  1  1  0  0  0
  4 22  1  0  0  0  0
 15  5  1  6  0  0  0
  5 45  1  0  0  0  0
  6 17  1  0  0  0  0
  6 54  1  0  0  0  0
 18  7  1  6  0  0  0
  7 55  1  0  0  0  0
  8 26  1  0  0  0  0
  8 32  1  0  0  0  0
  9 25  1  0  0  0  0
  9 62  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  1  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 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11619501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADVSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgdNjaEMRqieCCl4BEPqAfL6DwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-hydroxy-4-methyl-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methoxy]ethyl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxy-4-methyl-2-[2-oxo-2-[[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methoxy]ethyl]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-hydroxy-4-methyl-2-[2-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]methoxy]ethyl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-hydroxy-4-methyl-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[2-[[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-2-oxidanylidene-ethyl]-4-methyl-2-oxidanyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxy-2-[2-keto-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl]oxy-ethyl]-4-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O11/c1-11(2)7-21(29,20(27)28)8-15(23)30-10-12-3-5-13(6-4-12)31-19-18(26)17(25)16(24)14(9-22)32-19/h3-6,11,14,16-19,22,24-26,29H,7-10H2,1-2H3,(H,27,28)/t14-,16-,17+,18-,19-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RNOMXPGTSFLPDO-XSEUIGDCSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
458.17881177

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O11

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_SMILES>
CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.17881177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
14  17  5
12  2  6
22  27  8
22  28  8
27  30  8
28  31  8
29  30  8
29  31  8
13  3  5
16  4  5
15  5  6
18  7  6

$$$$
