Mrv0541 02231222142D          

 51 50  0  0  0  0            999 V2000
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   23.5780   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1008   -8.1254    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.3987   -7.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1039   -7.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8091   -7.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5143   -7.4202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.1071   -8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4505   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5940   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3085   -7.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0230   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7374   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519   -7.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8809   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5954   -7.4149    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
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  7  9  2  0  0  0  0
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  5 34  1  0  0  0  0
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 49 48  1  0  0  0  0
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 51 50  1  0  0  0  0
  6 36  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008258

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,34,37,41H,6-7,9,11-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,37-34-

> <INCHI_KEY>
CLSCXJAQDUXCBA-DWIAYCKOSA-N

> <FORMULA>
C42H76NO7P

> <MOLECULAR_WEIGHT>
738.0291

> <EXACT_MASS>
737.535940303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.18669389449036

> <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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
7.948021723528253

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405289

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7578621516935025

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
229.87200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008258

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/P-16:0)

$$$$