6437731
  -OEChem-04192402462D

103102  0     1  0  0  0  0  0999 V2000
   14.1244   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1899   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1210   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3957   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9441    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5133   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6540    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2908   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5177   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6708   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 36  1  0  0  0  0
 19  2  1  6  0  0  0
  2100  1  0  0  0  0
  3 36  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 40  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 44  1  0  0  0  0
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  9 11  1  0  0  0  0
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  9 49  1  0  0  0  0
 10 12  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 14  1  0  0  0  0
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 12 55  1  0  0  0  0
 13 15  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 16  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 23  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 25  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 22  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 28  1  0  0  0  0
 19 68  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 26  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 29  1  0  0  0  0
 22 73  1  0  0  0  0
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 23 35  1  0  0  0  0
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 23 76  1  0  0  0  0
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 24 78  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 30  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 31  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 28 33  1  0  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 29 32  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 34  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 31 36  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 32 37  1  0  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 34  2  0  0  0  0
 33 95  1  0  0  0  0
 34 96  1  0  0  0  0
 35 97  1  0  0  0  0
 35 98  1  0  0  0  0
 35 99  1  0  0  0  0
 37101  1  0  0  0  0
 37102  1  0  0  0  0
 37103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z,12R)-12-hydroxy-9-octadecenoic acid hexadecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecyl (<I>Z</I>,12<I>R</I>)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecyl (Z,12R)-12-oxidanyloctadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z,12R)-12-hydroxyoctadec-9-enoic acid cetyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XAMHKORMKJIEFW-AYTKPMRMSA-N

> <PUBCHEM_XLOGP3_AA>
13.8

> <PUBCHEM_EXACT_MASS>
522.50119596

> <PUBCHEM_MOLECULAR_FORMULA>
C34H66O3

> <PUBCHEM_MOLECULAR_WEIGHT>
522.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.50119596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  2  6

$$$$