Mrv0541 02231221522D          

 49 48  0  0  0  0            999 V2000
   17.6243   -8.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9190   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2139   -8.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3294   -9.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5087   -9.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9190   -9.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0346   -8.7756    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4418   -9.4808    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6275   -8.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7398   -8.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4449   -8.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1502   -8.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8553   -8.7756    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.4481   -9.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5079   -7.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5605   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6494   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7929   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9363   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3652   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0798   -9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7942   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7942   -7.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2020  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4850  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7679   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0508  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3338   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8996   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1940  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4770   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -9.9970    0.0000 C   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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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  2  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  5  1  0  0  0  0
 30 31  2  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
  6 32  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007930

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO7P/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/h13,15-16,18,32,35,39H,6-12,14,17,19-31,33-34,36-38H2,1-5H3/b15-13-,18-16-,35-32-

> <INCHI_KEY>
AWIMNAYXZNZGLW-NGYPZWAFSA-N

> <FORMULA>
C40H76NO7P

> <MOLECULAR_WEIGHT>
714.0077

> <EXACT_MASS>
713.535940303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
87.5140279198871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
7.782727706861589

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
218.43680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007930

> <GENERIC_NAME>
PC(14:1(9Z)/P-18:1(11Z))

$$$$