Mrv0541 02231221582D          

 51 50  0  0  0  0            999 V2000
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   15.1414   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6641   -9.3531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   17.9621   -8.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6673   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3725   -8.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0776   -8.6479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.6705   -9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7303   -7.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7828   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4429   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008   -8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298   -8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4442   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587   -8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5876   -8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3021   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0166   -8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0166   -7.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6993   -9.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3970  -10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9625  -10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -9.8693    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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 22 23  1  0  0  0  0
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 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  2  0  0  0  0
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 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
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 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
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008030

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19-21,34,37,41H,6-16,18,22-33,35-36,38-40H2,1-5H3/b19-17-,21-20-,37-34-

> <INCHI_KEY>
UMCQOQMEDBTSBS-YJTQHARMSA-N

> <FORMULA>
C42H80NO7P

> <MOLECULAR_WEIGHT>
742.0609

> <EXACT_MASS>
741.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.20699753836864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.85

> <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>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
227.63880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008030

> <GENERIC_NAME>
PC(16:1(9Z)/P-18:1(9Z))

$$$$