11653163
  -OEChem-06042402212D

 52 52  0     1  0  0  0  0  0999 V2000
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 17  1  0  0  0  0
  9  3  1  1  0  0  0
  3 39  1  0  0  0  0
 10  4  1  6  0  0  0
  4 40  1  0  0  0  0
 11  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 14  1  0  0  0  0
  6 47  1  0  0  0  0
  7 24  1  0  0  0  0
  7 52  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  1  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11653163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADRSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAEgRFAIAAQAiUAAFgAAPEYPAYAwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,6R)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-oct-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,6R)-2,6-dimethyl-8-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-octenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,6<I>R</I>)-2,6-dimethyl-8-[(2<I>R</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]oxyoct-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E,6R)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,6R)-8-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,6-dimethyl-oct-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,6R)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-oct-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)/b10-5+/t9-,11-,12-,13+,14-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FOXBWGQSBSJEOT-FHMJDAQXSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
348.17841785

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28O8

> <PUBCHEM_MOLECULAR_WEIGHT>
348.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C(=O)O)CCOC1C(C(C(C(O1)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC/C=C(\C)/C(=O)O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.17841785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  14  5
15  19  6
13  2  5
9  3  5
10  4  6
11  5  6

$$$$
