Mrv0541 02231222052D          

 51 50  0  0  0  0            999 V2000
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   16.4869   -9.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7818   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8973   -9.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766   -9.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6025   -9.3551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0097  -10.0603    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1954   -8.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3077   -8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0128   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7180   -8.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4232   -9.3551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.0160  -10.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0758   -8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1284   -9.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -9.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -9.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -9.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -9.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -9.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -9.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -9.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174   -9.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -9.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -9.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608   -9.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -9.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898   -9.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5043   -9.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   -9.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   -9.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6477   -9.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621   -9.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621   -8.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1846  -10.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7619  -10.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0449  -10.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278  -10.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107  -10.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8937  -10.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766  -10.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596  -10.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425  -10.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251  -10.9844    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
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 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 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  1  0  0  0  0
 44 43  1  0  0  0  0
 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
 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>
BMDB0008126

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO7P/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/h20,22,34,37,41H,6-19,21,23-33,35-36,38-40H2,1-5H3/b22-20-,37-34-

> <INCHI_KEY>
FQVFGIZCMMQDNV-NQQLFREJSA-N

> <FORMULA>
C42H82NO7P

> <MOLECULAR_WEIGHT>
744.0767

> <EXACT_MASS>
743.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.0047372496281

> <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)-octadec-9-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
9.033786693528256

> <ALOGPS_LOGS>
-7.54

> <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>
226.52220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008126

> <GENERIC_NAME>
PC(18:1(9Z)/P-16:0)

$$$$