Mrv0541 02231221552D          

 55 54  0  0  1  0            999 V2000
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  7  9  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007978

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,42H,6-19,22-41H2,1-5H3/b21-20-/t42-/m1/s1

> <INCHI_KEY>
MZZHKIPFYPOYKP-NYJULOOZSA-N

> <FORMULA>
C44H86NO8P

> <MOLECULAR_WEIGHT>
788.1293

> <EXACT_MASS>
787.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.21962995822413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
9.53014938252825

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
235.38570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007978

> <GENERIC_NAME>
PC(16:0/20:1(11Z))

$$$$