70126691
  -OEChem-05092413292D

 83 82  0     1  0  0  0  0  0999 V2000
    7.8358    2.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    2.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    5.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    5.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268    2.9143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2177    2.3265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5268    1.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    3.9143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5268    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    8.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    8.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    7.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    9.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    6.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3569   10.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908   15.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908   14.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248   16.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3569   14.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3569   11.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248   17.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3569   13.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2229   11.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588   17.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2229   12.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588   18.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    3.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082    0.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268    4.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4619    0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    1.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    3.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8059    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    5.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4128    8.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0142    8.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    8.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014    9.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8369    6.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2354    7.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788   10.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803    9.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467    7.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    6.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5689    9.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9675   10.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014   15.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029   16.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803   15.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788   14.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0142   16.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4128   15.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9675   14.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5689   14.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1448   11.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   11.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2354   17.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8369   17.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   13.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1448   12.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   11.6043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   18.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467   17.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   13.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   18.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588   19.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388   18.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    9.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    9.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   10.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    9.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
  2 42  1  0  0  0  0
 10  3  1  6  0  0  0
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 11  4  1  6  0  0  0
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 10 12  1  0  0  0  0
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 17 20  1  0  0  0  0
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 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
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 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
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 33 81  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70126691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAPI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] (Z)-octadec-9-enoate;ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
ethanol;(Z)-9-octadecenoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (<I>Z</I>)-octadec-9-enoate;ethanol

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] (Z)-octadec-9-enoate;ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanol;(Z)-octadec-9-enoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H44O6.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;1-2-3/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3;3H,2H2,1H3/b10-9-;/t20-,21+,23+,24+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLTUNNNDJZEICN-UYAIHMSJSA-N

> <PUBCHEM_EXACT_MASS>
474.35565393

> <PUBCHEM_MOLECULAR_FORMULA>
C26H50O7

> <PUBCHEM_MOLECULAR_WEIGHT>
474.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O.CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O.CCO

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.35565393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  2  5
10  3  6
11  4  6
8  34  6

$$$$