Mrv1572008171516552D          

 32 31  0  0  1  0            999 V2000
    1.3776    9.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    7.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9512    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512    4.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9525    3.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5236    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    2.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    3.6828    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  1  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
 20 22  1  1  0  0  0
 23 21  2  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  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 28  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 20 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM037191

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+/t20-/m1/s1

> <INCHI_KEY>
WRGQSWVCFNIUNZ-SQUSKLHYSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.526

> <EXACT_MASS>
436.258990658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.89195606879716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.485689521666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
115.29899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
LPA(18:1(9Z)/0:0)

$$$$