Mrv0541 02231222122D          

 55 54  0  0  1  0            999 V2000
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 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008234

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,42H,6-7,9,11-13,15,17-19,21,23-25,27,29-41H2,1-5H3/b10-8-,16-14-,22-20-,28-26-/t42-/m1/s1

> <INCHI_KEY>
MGPSPRHJNJDBJK-TXLPWOKVSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.7869607957673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
238.73550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008234

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/18:0)

$$$$