Mrv0541 02231222492D          

 63 62  0  0  1  0            999 V2000
   19.9324   -7.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271   -8.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5220   -7.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8168   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271   -9.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3427   -7.9506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7499   -8.6558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.9356   -7.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0479   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7530   -7.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4582   -7.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1634   -7.9506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.7562   -8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8160   -7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8686   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9576   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6721   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3865   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1010   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8155   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2445   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9589   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6734   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3879   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1023   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1023   -7.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2245   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3679   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0824   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5113   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2259   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9403   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6548   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3693   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0837   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7982   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5127   -9.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5127  -10.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0752   -8.9965    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  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 31  1  0  0  0  0
 31 32  1  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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  5  1  0  0  0  0
 40 41  2  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  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008770

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h21,23,31,33,37,39,50H,6-20,22,24-30,32,34-36,38,40-49H2,1-5H3/b23-21-,33-31-,39-37-/t50-/m1/s1

> <INCHI_KEY>
CJQYOTZFGCMSNR-OLURFXTCSA-N

> <FORMULA>
C52H98NO8P

> <MOLECULAR_WEIGHT>
896.3102

> <EXACT_MASS>
895.703005629

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
113.16254579842678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
12.36285538919492

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
274.42690000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008770

> <GENERIC_NAME>
PC(24:0/20:3(5Z,8Z,11Z))

$$$$