Mrv1652304202019382D          

 27 26  0  0  1  0            999 V2000
   21.3020   -6.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6269   -6.9761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9518   -6.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771   -6.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2766   -6.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1001   -7.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6522   -6.5863    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2624   -5.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0420   -7.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3273   -6.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2146   -7.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5596   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8426   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1255   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4084   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6914   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9743   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2573   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8346   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4005   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6835   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494   -6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149   -6.5681    0.0000 C   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  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  2 11  1  1  0  0  0
 13 12  2  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  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  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
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011154

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h15-16,19-20H,2-14,17-18H2,1H3,(H2,21,22,23)/b16-15-/t19-/m1/s1

> <INCHI_KEY>
LBGSRVIXIVDRQM-OAXWQBPPSA-N

> <FORMULA>
C19H39O6P

> <MOLECULAR_WEIGHT>
394.4831

> <EXACT_MASS>
394.248425492

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.3759084387024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.351248489333331

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531482451690298

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5056846934154011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.400872064649329

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
105.31889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011154

> <GENERIC_NAME>
LPA(P-16:0e/0:0)

$$$$