15236084
  -OEChem-05302104302D

 84 84  0     1  0  0  0  0  0999 V2000
    4.2690   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -9.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -8.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -8.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -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
    7.7331   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -8.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -8.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -8.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -7.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -7.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -6.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4050    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
   11.1972    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    9.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -6.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -7.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -9.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -8.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -5.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2531    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3871   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7206    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    8.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    7.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733    7.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719    8.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073    6.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058    7.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    9.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    9.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    6.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8373    9.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   10.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2173   10.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
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  3 10  1  0  0  0  0
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  4 11  1  0  0  0  0
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  6 50  1  0  0  0  0
  7 17  1  0  0  0  0
  7 65  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 39  1  0  0  0  0
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 14 41  1  0  0  0  0
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 16 47  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
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 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
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 21 23  1  0  0  0  0
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 23 62  1  0  0  0  0
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 25 27  1  0  0  0  0
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 29 72  1  0  0  0  0
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 30 73  1  0  0  0  0
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 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
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 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
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 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 35  2  0  0  0  0
 34 80  1  0  0  0  0
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 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15236084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgCIACDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFgAAPAAPI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9E,12E)-octadeca-9,12-dienoic acid [2-hydroxy-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9<I>E</I>,12<I>E</I>)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_NAME>
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-propyl] (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,12E)-octadeca-9,12-dienoic acid [2-hydroxy-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h6-7,9-10,21-22,24-29,31-33H,2-5,8,11-20H2,1H3/b7-6+,10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
LBHUIJRTHBBWHP-AVQMFFATSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
516.32983310

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O9

> <PUBCHEM_MOLECULAR_WEIGHT>
516.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.32983310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
13  15  3
14  2  3
10  3  3
11  4  3
12  5  3
17  7  3

$$$$
