Mrv0541 02241201262D          

 50 49  0  0  1  0            999 V2000
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   20.7888  -12.9542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.3115  -13.2522    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.4972  -11.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6095  -12.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3146  -12.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7250  -12.5471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   17.2273  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5102  -12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7932  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0761  -12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3590  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6534  -12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9364  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2193  -12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5022  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7852  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681  -12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3511  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340  -12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995  -12.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  2 16  1  6  0  0  0
  2 17  1  1  0  0  0
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 33 32  1  0  0  0  0
  5 18  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 16  1  0  0  0  0
 49 50  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011269

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h16,18,32,35,39H,6-15,17,19-31,33-34,36-38H2,1-5H3/b18-16-,35-32-/t39-/m1/s1

> <INCHI_KEY>
AUJFUAPYFYTPDF-BCVQPGMVSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.31791150709486

> <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-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.44

> <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>
217.32020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011269

> <GENERIC_NAME>
PC(P-18:1(11Z)/14:0)

$$$$