53480978
  -OEChem-05302104322D

 61 60  0     1  0  0  0  0  0999 V2000
    9.4651    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
 19  3  1  1  0  0  0
  3 60  1  0  0  0  0
  4 25  1  0  0  0  0
  4 61  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  2  0  0  0  0
 13 42  1  0  0  0  0
 14 20  2  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 19 25  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 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 24  2  0  0  0  0
 23 56  1  0  0  0  0
 24 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>
53480978

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic 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>)-octadeca-6,9,12-trienoate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid [(2S)-2,3-dihydroxypropyl] 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/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XQBHBEXBUZDCRY-FFXVNFNPSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
352.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.26135963

> <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>
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>
19  3  5

$$$$
