Mrv0541 02231222072D          

 51 50  0  0  0  0            999 V2000
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   22.3818   -9.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0869   -9.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7922   -9.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4973   -9.8167    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.0902  -10.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2025  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8626   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5770   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2915  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7204   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1494   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8639  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5784   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0992  -11.4460    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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  5 34  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
  6 36  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008159

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO7P/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/h14,16,20,22,34,37,41H,6-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,37-34-

> <INCHI_KEY>
CQSFBGMPNOVJCB-QIDPJIOXSA-N

> <FORMULA>
C42H80NO7P

> <MOLECULAR_WEIGHT>
742.0609

> <EXACT_MASS>
741.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.78465835814754

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

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
8.671865036861588

> <ALOGPS_LOGS>
-7.48

> <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>
227.63880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008159

> <GENERIC_NAME>
PC(18:2(9Z,12Z)/P-16:0)

$$$$