Mrv0541 02251208232D          

 54 53  0  0  1  0            999 V2000
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  1 35  1  0  0  0  0
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 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
 53 36  1  0  0  0  0
 54 53  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013427

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO7P/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/h20,22,43H,6-19,21,23-42H2,1-5H3/b22-20-/t43-/m1/s1

> <INCHI_KEY>
KKPRQPUSFKIYMO-GRVDSVFJSA-N

> <FORMULA>
C44H88NO7P

> <MOLECULAR_WEIGHT>
774.1458

> <EXACT_MASS>
773.629840687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.43113500327826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
9.910944978528251

> <ALOGPS_LOGS>
-7.61

> <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>
235.63110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013427

> <GENERIC_NAME>
PC(o-18:1(9Z)/18:0)

$$$$