53394400
  -OEChem-05092401072D

 65 64  0     0  0  0  0  0  0999 V2000
    5.1350    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4589    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1220    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3249    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1910    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.1200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   22.7655    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9925    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1455    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.6200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.6200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.1938    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.6200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.1200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.1200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 64  1  0  0  0  0
  4 20  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
  5 28  1  0  0  0  0
  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 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  2  3  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 46  1  0  0  0  0
 16 21  2  3  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  3  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  3  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  ISO  8  42   2  47   2  48   2  55   2  58   2  61   2  62   2  63   2
M  END
> <PUBCHEM_COMPOUND_CID>
53394400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
5,6,8,9,11,12,14,15-octadeuterioeicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dihydroxypropan-2-yl 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(oxidanyl)propan-2-yl 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6,8,9,11,12,14,15-octadeuterioeicosa-5,8,11,14-tetraenoic acid (2-hydroxy-1-methylol-ethyl) 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)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/i6D,7D,9D,10D,12D,13D,15D,16D

> <PUBCHEM_IUPAC_INCHIKEY>
RCRCTBLIHCHWDZ-IEJSZXIUSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
386.32722366

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C(=C([2H])CC(=C([2H])CC(=C([2H])CC(=C([2H])CCCC(=O)OC(CO)CO)[2H])[2H])[2H])CCCCC

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.32722366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
8

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  1
16  21  1
23  26  1
25  27  1

$$$$