5367328
  -OEChem-05211315222D

 61 60  0     1  0  0  0  0  0999 V2000
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -3.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    3.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    4.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851   -3.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 51  1  0  0  0  0
  4 18  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid 2,3-dihydroxypropyl ester

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(oxidanyl)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid glyceryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
GGJRAQULURVTAJ-PDBXOOCHSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
352.26136

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
352.50814

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.26136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
16  44  3

$$$$