71627310
  -OEChem-05062419292D

 72 71  0     1  0  0  0  0  0999 V2000
    3.4030   -0.8100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8637   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
 15  2  1  1  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 33  1  0  0  0  0
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  7 72  1  0  0  0  0
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 10 35  1  0  0  0  0
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 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
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 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
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 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 24  2  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 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 26  2  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 31  2  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  2  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71627310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAMCCAAABRCIQCDSiIAAAAAgAAAICAEAAAgBABIAAQACAAAFgAAKAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-(formyloxymethyl)-2-phosphonooxy-ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid [(2S)-1-formyloxy-3-phosphonooxypropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-formyloxy-3-phosphonooxypropan-2-yl] (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-formyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-methanoyloxy-3-phosphonooxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid [(1S)-1-(formyloxymethyl)-2-phosphonooxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H39O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)32-23(20-30-22-25)21-31-33(27,28)29/h6-7,9-10,12-13,15-16,22-23H,2-5,8,11,14,17-21H2,1H3,(H2,27,28,29)/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WKXZERBYHFUAPX-PYLLGFJESA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
486.23825520

> <PUBCHEM_MOLECULAR_FORMULA>
C24H39O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
486.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=O)COP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC=O)COP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.23825520

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
15  2  5

$$$$