Mrv0541 02251208232D          

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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013428

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,43H,6-16,18,21,23-42H2,1-5H3/b19-17-,22-20-/t43-/m1/s1

> <INCHI_KEY>
GSROTDACALJGFK-YIFANWOHSA-N

> <FORMULA>
C44H86NO7P

> <MOLECULAR_WEIGHT>
772.1299

> <EXACT_MASS>
771.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.97312252927938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
9.549023321861586

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
236.74770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013428

> <GENERIC_NAME>
PC(o-18:1(9Z)/18:1(11Z))

$$$$