5282280
  -OEChem-12080822562D

 65 64  0     0  0  0  0  0  0999 V2000
    5.4641    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9650    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)-icosa-5,8,11,14-tetraenoic acid [2-hydroxy-1-(hydroxymethyl)ethyl] ester

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/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_CACTVS_XLOGP>
5.4

> <PUBCHEM_EXACT_MASS>
378.27701

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
378.54542

> <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>
378.27701

> <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

$$$$