Mrv1652305221921322D          

 28 28  0  0  0  0            999 V2000
   -6.8761   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864   -6.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -7.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -7.3381    0.0000 P   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  2  0  0  0  0
  8  9  1  4  0  0  0
 10  9  1  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
 22 21  2  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024199

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OCC1COP(O)(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h7-8,20H,2-6,9-19H2,1H3,(H,23,24)

> <INCHI_KEY>
AXUULXHJKNFQON-UHFFFAOYSA-N

> <FORMULA>
C21H39O6P

> <MOLECULAR_WEIGHT>
418.5045

> <EXACT_MASS>
418.248425492

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.60020610115957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl octadec-11-enoate

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.382227313

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8399068895320578

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038668785414214

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
111.51999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024199

> <GENERIC_NAME>
CPA(18:1(11Z)/0:0)

$$$$