Mrv0541 02231221562D          

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   18.4891  -12.6138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   19.4923  -11.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6078  -12.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5535  -12.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6969  -11.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114  -12.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258  -11.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403  -12.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548  -11.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692  -12.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837  -11.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982  -12.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5045  -13.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  6  1  0  0  0  0
  4  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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 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
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 41 40  1  0  0  0  0
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 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
  6 34  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007994

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32-

> <INCHI_KEY>
KEVGQWGZKKFGDC-JCUPVDEDSA-N

> <FORMULA>
C40H80NO7P

> <MOLECULAR_WEIGHT>
718.0395

> <EXACT_MASS>
717.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.50303828371229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-(hexadecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
8.506571020194922

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
216.20360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007994

> <GENERIC_NAME>
PC(16:0/P-16:0)

$$$$