LPA(20:0/0:0)
  Mrv1652303302022382D          

 31 30  0  0  0  0            999 V2000
    9.1944   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278   -5.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8443   -4.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0194   -4.4722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3811   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711   -4.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -4.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -5.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -3.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3308   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0449   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB003343

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)

> <INCHI_KEY>
NWCZIQDBEQKZSD-UHFFFAOYSA-N

> <FORMULA>
C23H47O7P

> <MOLECULAR_WEIGHT>
466.596

> <EXACT_MASS>
466.305940851

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.74785148861632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-3-(icosanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
6.736748508333335

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
123.38439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(icosanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB003343

> <GENERIC_NAME>
LPA(20:0/0:0)

$$$$