Mrv0541 02231222182D          

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 53 52  1  0  0  0  0
  6 38  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008324

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3/b22-20-,39-36-

> <INCHI_KEY>
ADZUZWOTJKDMEP-DJRFHFPXSA-N

> <FORMULA>
C44H86NO7P

> <MOLECULAR_WEIGHT>
772.1299

> <EXACT_MASS>
771.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.45152168367072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
9.922924023528257

> <ALOGPS_LOGS>
-7.52

> <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>
235.72420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008324

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

$$$$