Mrv1572004261607012D          

 32 32  0  0  0  0            999 V2000
   -5.8646   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   -2.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   -3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546   -5.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392   -6.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -4.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -6.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -5.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -7.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM036357

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OCC1COP(O)(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,23,24)/b7-6+,10-9+

> <INCHI_KEY>
AZRMIMGGEACCGU-AVQMFFATSA-N

> <FORMULA>
C21H37O6P

> <MOLECULAR_WEIGHT>
416.495

> <EXACT_MASS>
416.232775909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4280709020981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
6.020305656333333

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8399068895320578

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038668785414281

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
112.63659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CPA(18:2(9Z,12Z)/0:0)

$$$$