Mrv0541 02251208252D          

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 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
 59 39  1  0  0  0  0
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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013459

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,29,49H,6-8,10,12-14,16,18-20,22-28,30-48H2,1-5H3/b11-9-,17-15-,29-21-/t49-/m1/s1

> <INCHI_KEY>
NIIFWBWRLRQUHB-LSTCNRAPSA-N

> <FORMULA>
C50H96NO7P

> <MOLECULAR_WEIGHT>
854.2735

> <EXACT_MASS>
853.692440943

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.93779544638411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(tetracosyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
11.85451365519492

> <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>
265.4703

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(tetracosyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013459

> <GENERIC_NAME>
PC(o-24:0/18:3(9Z,12Z,15Z))

$$$$