Mrv0541 02231222252D          

 53 52  0  0  1  0            999 V2000
   24.2003   -9.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4951   -9.6317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7899   -9.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9055   -9.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0848   -9.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4951  -10.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6106   -9.2246    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0178   -9.9298    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.2035   -8.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3158   -8.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0210   -9.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7262   -8.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4314   -9.2246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.0242   -9.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0840   -8.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1365   -9.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -9.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095   -9.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -9.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9385   -9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6531   -9.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3675   -9.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0821   -9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7964   -9.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5111   -9.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2254   -9.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400   -9.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6544   -9.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3690   -9.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0833   -9.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979   -9.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5122   -9.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2269   -9.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9412   -9.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558   -9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3702   -9.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3700   -8.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4924  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2069  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9213  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6358  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3503  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0648  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7793  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4938  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2082  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9227  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6372  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3516  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0662  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7806  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7806  -11.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2035  -10.1585    0.0000 H   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  6  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008426

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,26,28,40H,6-13,15,17-18,21,24-25,27,29-39H2,1-5H3/b16-14-,20-19-,23-22-,28-26-/t40-/m1/s1

> <INCHI_KEY>
KMZWZYBLPBQHMP-PVHGPNMRSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.0285

> <EXACT_MASS>
753.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.68510040839352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
7.555247082528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.53350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008426

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/14:0)

$$$$