Mrv0541 02231221522D          

 55 54  0  0  1  0            999 V2000
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  7 10  1  0  0  0  0
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 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>
BMDB0007922

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,25,27,42H,6-12,17-18,21,24,26,28-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1

> <INCHI_KEY>
XBLSNYPBWMKQLW-WPNBCRARSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.0658

> <EXACT_MASS>
779.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.34271585405845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060297

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
239.85210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007922

> <GENERIC_NAME>
PC(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))

$$$$