Mrv0541 02241201252D          

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M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011248

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h38,41,45H,6-37,39-40,42-44H2,1-5H3/b41-38-/t45-/m1/s1

> <INCHI_KEY>
QWVYUFKGZQQYHH-ZUELBQRLSA-N

> <FORMULA>
C46H92NO7P

> <MOLECULAR_WEIGHT>
802.1989

> <EXACT_MASS>
801.661140815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.67151635723135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
11.173983010194924

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
243.80960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011248

> <GENERIC_NAME>
PC(P-18:0/20:0)

$$$$