59559279
  -OEChem-05102422112D

 95 94  0     1  0  0  0  0  0999 V2000
   13.2583    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7224    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2583   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7287    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9220    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0492    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8530    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9248    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5273    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9387    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7856    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8689   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 27  1  0  0  0  0
  2 90  1  0  0  0  0
  3 31  1  0  0  0  0
  3 34  1  0  0  0  0
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  5  7  1  0  0  0  0
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  6  8  1  0  0  0  0
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  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
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  7 41  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 16  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 14  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 15  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 18  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 17  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 19  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 20  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 21  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 23  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 22  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 24  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 25  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 28  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 29  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 32  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 33  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 26 78  1  0  0  0  0
 27 30  1  0  0  0  0
 27 79  1  0  0  0  0
 28 30  2  0  0  0  0
 28 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 35  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59559279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAFwAALEAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-1-(ethoxymethyl)-2-hydroxy-pentadec-3-enyl] tridecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
tridecanoic acid [(E)-1-ethoxy-3-hydroxyhexadec-4-en-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-1-ethoxy-3-hydroxyhexadec-4-en-2-yl] tridecanoate

> <PUBCHEM_IUPAC_NAME>
[(E)-1-ethoxy-3-hydroxyhexadec-4-en-2-yl] tridecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-1-ethoxy-3-oxidanyl-hexadec-4-en-2-yl] tridecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tridecanoic acid [(E)-1-(ethoxymethyl)-2-hydroxy-pentadec-3-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H60O4/c1-4-7-9-11-13-15-17-18-20-22-24-26-29(32)30(28-34-6-3)35-31(33)27-25-23-21-19-16-14-12-10-8-5-2/h24,26,29-30,32H,4-23,25,27-28H2,1-3H3/b26-24+

> <PUBCHEM_IUPAC_INCHIKEY>
MSPMXHBQLFVEEE-SHHOIMCASA-N

> <PUBCHEM_XLOGP3_AA>
11.6

> <PUBCHEM_EXACT_MASS>
496.44916039

> <PUBCHEM_MOLECULAR_FORMULA>
C31H60O4

> <PUBCHEM_MOLECULAR_WEIGHT>
496.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC(=O)OC(COCC)C(C=CCCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC(=O)OC(COCC)C(/C=C/CCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.44916039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
27  2  3
26  31  3

$$$$