LPA(0:0/18:2(9Z,12Z))
  Mrv1652304052008222D          

 29 28  0  0  1  0            999 V2000
    9.1946   -4.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111   -3.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0281   -5.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446   -4.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196   -4.4723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3813   -4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -4.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   -4.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -4.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800   -5.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700   -6.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -5.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096705

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(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-

> <INCHI_KEY>
PALVOIADDFXQGT-HZJYTTRNSA-N

> <FORMULA>
C21H39O7P

> <MOLECULAR_WEIGHT>
434.51

> <EXACT_MASS>
434.243340594

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.38405979631574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-hydroxy-2-[(9Z,12Z)-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>
6.345670795497995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
116.4156

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096705

> <GENERIC_NAME>
LysoPA(0:0/18:2(9Z,12Z))

$$$$