Mrv0541 02231221472D          

 30 29  0  0  1  0            999 V2000
   11.8561  -12.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5312  -12.7690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2063  -12.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1810  -12.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8815  -12.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0580  -13.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9434  -13.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7765  -12.7690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836  -13.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7765  -11.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649  -13.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9186  -13.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2041  -13.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4896  -13.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7752  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0607  -13.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3462  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6317  -13.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9172  -13.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2028  -13.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4883  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7738  -13.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0594  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3448  -13.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6304  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9159  -13.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2014  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4869  -13.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7725  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7725  -14.7861    0.0000 O   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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8  4  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
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007852

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/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-KKFOGOCZSA-N

> <FORMULA>
C21H39O7P

> <MOLECULAR_WEIGHT>
434.5039

> <EXACT_MASS>
434.243340114

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.23558980458669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-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>
6.345670795497992

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
116.41559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007852

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

$$$$