Mrv1572004261619092D          

 54 53  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    8.9052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    8.3013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1269    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    7.4763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    0.0000 H   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  2  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  1  0  0  0  0
 21 20  1  0  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
 45 35  1  0  0  0  0
 45 37  1  0  0  0  0
 46 36  1  0  0  0  0
 47 38  1  0  0  0  0
 39 48  1  1  0  0  0
 48 40  1  0  0  0  0
 49 43  2  0  0  0  0
 49 44  1  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 13  1  0  0  0  0
 51 15  1  0  0  0  0
 52 32  1  0  0  0  0
 53 35  1  0  0  0  0
 39 54  1  1  0  0  0
M  CHG  2  41   1  44  -1
M  END
> <DATABASE_ID>
CHEM040041

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(CO\C([H])=C(/[H])CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,32,35,39H,6-12,14,16-31,33-34,36-38H2,1-5H3/b15-13+,35-32+/t39-/m1/s1

> <INCHI_KEY>
YCWPYAHFDSLECT-QCHVGJMPSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.038

> <EXACT_MASS>
715.551590854

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.21724812039417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(1E)-octadec-1-en-1-yloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
217.32020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1E)-octadec-1-en-1-yloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

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

$$$$