Mrv0541 02231222342D          

 57 56  0  0  0  0            999 V2000
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  2  1  1  0  0  0  0
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 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>
BMDB0008556

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO7P/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/h17,19,40,43,47H,6-16,18,20-39,41-42,44-46H2,1-5H3/b19-17-,43-40-

> <INCHI_KEY>
JXHHUHJBJTZMAU-WMUWNWGGSA-N

> <FORMULA>
C48H94NO7P

> <MOLECULAR_WEIGHT>
828.2362

> <EXACT_MASS>
827.676790879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.07485054590862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(docosanoyloxy)-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
11.701198683528258

> <ALOGPS_LOGS>
-7.58

> <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>
254.12820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008556

> <GENERIC_NAME>
PC(22:0/P-18:1(11Z))

$$$$