Mrv0541 02251208222D          

 52 51  0  0  1  0            999 V2000
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   18.4004   -2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8295   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5439   -3.1668    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    5.5398   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3977   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2556   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9701   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6845   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4502   -5.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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  3 17  1  1  0  0  0
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 31  1  1  0  0  0  0
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 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013405

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1

> <INCHI_KEY>
PXPSGTINXJQLBR-VQJSHJPSSA-N

> <FORMULA>
C42H86NO7P

> <MOLECULAR_WEIGHT>
748.1085

> <EXACT_MASS>
747.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.4112546357153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
9.383729305194919

> <ALOGPS_LOGS>
-7.59

> <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>
225.31250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013405

> <GENERIC_NAME>
PC(o-16:0/18:0)

$$$$