5282280
  -OEChem-05042413312D

 65 64  0     0  0  0  0  0  0999 V2000
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 64  1  0  0  0  0
  3 20  1  0  0  0  0
  3 65  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  2  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  2  0  0  0  0
 17 47  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dihydroxypropan-2-yl (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(oxidanyl)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid (2-hydroxy-1-methylol-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
RCRCTBLIHCHWDZ-DOFZRALJSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
378.27700969

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.27700969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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

$$$$