70126692
  -OEChem-04242408552D

 83 82  0     1  0  0  0  0  0999 V2000
    3.0298    2.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    2.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    5.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    5.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071   15.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    2.9143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4118    2.3265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7208    1.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2208    3.9143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7208    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    5.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    6.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    7.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    8.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    8.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    9.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0151   11.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   11.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7471   11.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510   10.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830   11.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6131   11.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510   11.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   11.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792   11.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452   11.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411   15.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   15.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    3.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    1.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6560    0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5635    6.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    7.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0310    6.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6068    8.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8970    8.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    9.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    5.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0743    9.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2796   12.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4825   12.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4136   10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5476   12.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505   12.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3486   10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1456   10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630    9.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   10.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845   10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815   10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0117   12.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146   12.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140   11.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   12.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0806   10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8777   10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6552   11.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8821   12.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352   12.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425   14.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396   14.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0381   15.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   14.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440   15.1992    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
 11  3  1  1  0  0  0
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 10  4  1  6  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
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M  END
> <PUBCHEM_COMPOUND_CID>
70126692

> <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>
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] (Z)-octadec-9-enoate;ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
ethanol;(Z)-9-octadecenoic acid [(1R)-1-[(2S,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>)-1-[(2<I>S</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>
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R)-1-[(2S,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 [(1R)-1-[(2S,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)30-21(18-25)24-23(28)20(26)19-29-24;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>
RVJTVRSZBSISPY-UYAIHMSJSA-N

> <PUBCHEM_EXACT_MASS>
474.35565393

> <PUBCHEM_MOLECULAR_FORMULA>
C26H50O7

> <PUBCHEM_MOLECULAR_WEIGHT>
474.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO1)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
11  3  5
10  4  6
8  34  6

$$$$