Mrv0541 02241201262D          

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M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011271

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,33,36,40H,6-15,17,19-32,34-35,37-39H2,1-5H3/b18-16-,36-33-/t40-/m1/s1

> <INCHI_KEY>
MIBTXPYAMFAHQP-RMDOJCAISA-N

> <FORMULA>
C41H80NO7P

> <MOLECULAR_WEIGHT>
730.0502

> <EXACT_MASS>
729.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.45894922506073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
8.589218028528254

> <ALOGPS_LOGS>
-7.50

> <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>
221.92120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011271

> <GENERIC_NAME>
PC(P-18:1(11Z)/15:0)

$$$$