Mrv1572004261609052D          

 34 33  0  0  1  0            999 V2000
   -0.6628   -0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423   -2.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9391   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746   -3.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9928   -0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9092   -1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8291   -0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692   -1.2376    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -3.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -2.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -4.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1219   -2.3178    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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  2  0  0  0  0
 27 19  1  0  0  0  0
 20 28  1  6  0  0  0
 28 21  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 20 34  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM037188

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(CO)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6+,10-9+/t20-/m1/s1

> <INCHI_KEY>
PALVOIADDFXQGT-RISUCRHXSA-N

> <FORMULA>
C21H39O7P

> <MOLECULAR_WEIGHT>
434.51

> <EXACT_MASS>
434.243340594

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85476565643194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.123767865

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.345670795497991

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
116.41559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

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

$$$$