53480980
  -OEChem-05302104322D

 59 58  0     1  0  0  0  0  0999 V2000
    9.4651    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  1  0  0  0
  2 47  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 52  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 13  2  0  0  0  0
  9 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2,3-dihydroxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid [(2S)-2,3-dihydroxypropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2,3-dihydroxypropyl] (6<I>Z</I>,9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-octadeca-6,9,12,15-tetraenoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-2,3-dihydroxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-2,3-bis(oxidanyl)propyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid [(2S)-2,3-dihydroxypropyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O4/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/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YICVZGXPPMTJCG-LIYQNMAISA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
350.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
12  2  5

$$$$
