139291889
  -OEChem-06042402202D

 67 68  0     1  0  0  0  0  0999 V2000
    7.7331   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -3.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -2.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 45  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 46  1  0  0  0  0
  7 14  1  0  0  0  0
  7 47  1  0  0  0  0
  8 18  1  0  0  0  0
  8 50  1  0  0  0  0
  9 19  1  0  0  0  0
  9 51  1  0  0  0  0
 10 20  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139291889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAADBSwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgRFAIAIQAiUAAFgAAPIAPAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxy-2-oxanyl)oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[(3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7+

> <PUBCHEM_IUPAC_INCHIKEY>
IEGFOTASSBZIBZ-KPKJPENVSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
448.23084734

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O10

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.23084734

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
20  10  3
11  16  3
17  2  3
12  4  3
15  5  3
13  6  3
14  7  3
18  8  3
19  9  3

$$$$
