Mrv0541 02231222412D          

 57 56  0  0  0  0            999 V2000
   25.4815   -7.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7763   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0711   -7.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1867   -8.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3659   -8.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7763   -9.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8918   -7.7935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2990   -8.4986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4847   -7.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5970   -7.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3022   -7.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0074   -7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7125   -7.7935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.3054   -8.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3652   -6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4177   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0764   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5054   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2199   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9343   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6488   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3633   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0778   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7923   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5067   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2212   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9357   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6501   -7.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3646   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0791   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7936   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5081   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2225   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9370   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6515   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6515   -6.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0592   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3422   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6251   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9080   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1910   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4740   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7569   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0513   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3342   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6171   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9001   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1830   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4660   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7489   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3144   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8799   -9.0148    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  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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  2  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
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
  6 40  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008655

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25-26,29,31,40,43,47H,6-13,15,17-19,24,27-28,30,32-39,41-42,44-46H2,1-5H3/b16-14-,22-20-,23-21-,26-25-,31-29-,43-40-

> <INCHI_KEY>
JZDUVQDJNGETJN-ZHSBWYKVSA-N

> <FORMULA>
C48H86NO7P

> <MOLECULAR_WEIGHT>
820.1727

> <EXACT_MASS>
819.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.12153500739414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
10.253512056861586

> <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>
-4.757862141896642

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
258.5946

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008655

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/P-18:1(9Z))

$$$$