5497152
  -OEChem-05302104272D

 70 69  0     1  0  0  0  0  0999 V2000
    3.4030   -2.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9914    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5273   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3374    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7360    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0473    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6488    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3967   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8699   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2035    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6020    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1813   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7794    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3808    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4 28  1  0  0  0  0
  4 68  1  0  0  0  0
  5 29  1  0  0  0  0
  6 69  1  0  0  0  0
  7 70  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 16 44  1  0  0  0  0
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 17 21  1  0  0  0  0
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 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
 23 58  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
 25 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5497152

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAICCAAABxCIQCDSCIAAAAAgAAAICAEAAAgBEBIAAQACAAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-hydroxy-3-phosphonooxy-propyl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid (2-hydroxy-3-phosphonooxypropyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-hydroxy-3-phosphonooxypropyl) (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-oxidanyl-3-phosphonooxy-propyl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid (2-hydroxy-3-phosphonooxy-propyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
WRGQSWVCFNIUNZ-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
436.25899064

> <PUBCHEM_MOLECULAR_FORMULA>
C21H41O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.25899064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
28  4  3

$$$$
