Mrv0541 02231222012D          

 53 52  0  0  0  0            999 V2000
   18.1448  -10.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7344  -10.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8500  -10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396  -11.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5552  -10.2488    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9623  -10.9540    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1480   -9.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2603   -9.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9655  -10.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6707   -9.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3759  -10.2488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9687  -10.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0285   -9.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0810  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121  -10.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411  -10.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701  -10.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990  -10.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0279  -10.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7425  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569  -10.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1714  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859  -10.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6003  -10.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3148  -10.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3148   -9.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7225  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0055  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2884  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5714  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1373  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7146  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5634  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8464  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432  -11.4702    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
 18 17  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 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  2  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  1  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  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
  6 36  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008062

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3/b18-16-,39-36-

> <INCHI_KEY>
JREOXIRIVLLXMO-MWNCGOSWSA-N

> <FORMULA>
C44H86NO7P

> <MOLECULAR_WEIGHT>
772.1299

> <EXACT_MASS>
771.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.55366239575818

> <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-(octadecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
9.922924023528257

> <ALOGPS_LOGS>
-7.52

> <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>
235.72420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008062

> <GENERIC_NAME>
PC(18:0/P-18:1(11Z))

$$$$