44449059
  -OEChem-05062421522D

 65 64  0     1  0  0  0  0  0999 V2000
   15.8564   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -2.2500    0.0000 O   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
    2.8660    2.2500    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
    2.8660    3.2500    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
    4.5981    0.2500    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
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.7500    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
   17.5885   -2.2500    0.0000 C   0  0  3  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
   14.9904   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -2.7500    0.0000 C   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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   12.7908   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1254   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 64  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 65  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  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 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
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  9 13  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44449059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl (5E,8E,11Z,14E)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5E,8E,11Z,14E)-eicosa-5,8,11,14-tetraenoic acid 2,3-dihydroxypropyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydroxypropyl (5<I>E</I>,8<I>E</I>,11<I>Z</I>,14<I>E</I>)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl (5E,8E,11Z,14E)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(oxidanyl)propyl (5E,8E,11Z,14E)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E,8E,11Z,14E)-eicosa-5,8,11,14-tetraenoic acid glyceryl 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)27-21-22(25)20-24/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>
DCPCOKIYJYGMDN-KRVWOSPUSA-N

> <PUBCHEM_XLOGP3>
5.5

> <PUBCHEM_EXACT_MASS>
378.27700969

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

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

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

> <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>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
16  2  3

$$$$