Mrv0541 02231221502D          

 47 46  0  0  0  0            999 V2000
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   16.3396  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6344  -12.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499  -12.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9292  -12.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3396  -13.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551  -12.1542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8623  -12.8593    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0480  -11.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1603  -11.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8654  -12.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5707  -11.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2758  -12.1542    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.8687  -12.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6829  -11.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9810  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410  -12.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699  -12.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4989  -12.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279  -12.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6423  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568  -12.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7858  -12.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003  -12.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2148  -12.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2148  -11.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6225  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4713  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6146  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975  -13.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633  -13.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292  -13.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952  -13.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777  -13.7835    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  1  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  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  1  0  0  0  0
  6 32  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007895

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39(3,4)5)35-44-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3/b33-30-

> <INCHI_KEY>
JCYQQPUPIWZLSG-MEIHLTSWSA-N

> <FORMULA>
C38H76NO7P

> <MOLECULAR_WEIGHT>
689.9863

> <EXACT_MASS>
689.535940303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2847486814882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
7.617433690194921

> <ALOGPS_LOGS>
-7.38

> <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>
207.00160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007895

> <GENERIC_NAME>
PC(14:0/P-16:0)

$$$$