56973906
  -OEChem-05122418392D

103102  0     1  0  0  0  0  0999 V2000
   14.1244    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1865   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7162   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4483   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0228   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2497    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4028    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
 24  2  1  6  0  0  0
  2100  1  0  0  0  0
  3 28  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
  5 41  1  0  0  0  0
  6  8  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  1  0  0  0  0
  9 48  1  0  0  0  0
  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 15  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 16  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 26  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 27  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 20  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 21  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 25  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 28  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 29  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 30  1  0  0  0  0
 24 77  1  0  0  0  0
 25 31  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 36  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 29 32  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
 30 33  1  0  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 31 34  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 35  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 34  2  3  0  0  0
 33 93  1  0  0  0  0
 34 94  1  0  0  0  0
 35 37  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 36 97  1  0  0  0  0
 36 98  1  0  0  0  0
 36 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>
56973906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyltetradecyl (12R)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(12R)-12-hydroxy-9-octadecenoic acid hexadecan-3-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecan-3-yl (12<I>R</I>)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
hexadecan-3-yl (12R)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecan-3-yl (12R)-12-oxidanyloctadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12R)-12-hydroxyoctadec-9-enoic acid 1-ethyltetradecyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H66O3/c1-4-7-9-11-12-13-14-15-19-22-26-30-33(6-3)37-34(36)31-27-23-20-17-16-18-21-25-29-32(35)28-24-10-8-5-2/h21,25,32-33,35H,4-20,22-24,26-31H2,1-3H3/t32-,33?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AQSDVLOICZZGAU-KWRHIPAJSA-N

> <PUBCHEM_XLOGP3_AA>
13.7

> <PUBCHEM_EXACT_MASS>
522.50119596

> <PUBCHEM_MOLECULAR_FORMULA>
C34H66O3

> <PUBCHEM_MOLECULAR_WEIGHT>
522.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(CC)OC(=O)CCCCCCCC=CCC(CCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(CC)OC(=O)CCCCCCCC=CC[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>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  3
24  2  6
33  34  1

$$$$