Mrv0541 02231222272D          

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  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
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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>
BMDB0008455

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO7P/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/h14,16,20,22,24-25,29,31,36,39,43H,6-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,39-36-

> <INCHI_KEY>
QXWMNDJZPMHJJC-ZBYLXILXSA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.0823

> <EXACT_MASS>
765.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.24063128928789

> <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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
8.837159053528254

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757927944

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
239.07400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008455

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/P-16:0)

$$$$