6436630
  -OEChem-05302104282D

 63 62  0     1  0  0  0  0  0999 V2000
   12.0632   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.2500    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
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    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
    2.5369    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6613   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
 24  3  1  1  0  0  0
  3 62  1  0  0  0  0
  4 25  1  0  0  0  0
  4 63  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 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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>
6436630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H38O4/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/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WECGLUPZRHILCT-GSNKCQISSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
354.27700969

> <PUBCHEM_MOLECULAR_FORMULA>
C21H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.27700969

> <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>
2

> <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>
24  3  5

$$$$
