Mrv1652305221922312D          

 49 48  0  0  0  0            999 V2000
   26.1118   15.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   15.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   13.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   12.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    0.3829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.8237    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    0.9868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6815    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    1.8118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  4  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 34  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 41  3  1  0  0  0  0
 41  4  1  0  0  0  0
 41  5  1  0  0  0  0
 41 34  1  0  0  0  0
 42 40  2  0  0  0  0
 35 45  1  4  0  0  0
 45 39  1  0  0  0  0
 46 37  1  0  0  0  0
 46 40  1  0  0  0  0
 47 36  1  0  0  0  0
 48 38  1  0  0  0  0
 49 43  2  0  0  0  0
 49 44  1  0  0  0  0
 49 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  2  41   1  44  -1
M  END
> <DATABASE_ID>
FDB025090

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC=CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h19-20,32,35,39H,6-18,21-31,33-34,36-38H2,1-5H3

> <INCHI_KEY>
JWHYYJPWODHUBX-UHFFFAOYSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.67802021242342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[2-(octadeca-1,9-dien-1-yloxy)-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
217.32019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[2-(octadeca-1,9-dien-1-yloxy)-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025090

> <GENERIC_NAME>
PC(14:0/P-18:1(9Z))

$$$$