Mrv0541 02231221542D          

 50 49  0  0  0  0            999 V2000
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   14.7091  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1195  -11.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8246  -10.9264    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2318  -11.6316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   17.5298  -10.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2349  -10.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9402  -10.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6453  -10.9264    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.2382  -11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2979  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3505  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3071  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7361  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507  -10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797  -10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973  -10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262  -10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1552  -10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8695  -11.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5841  -10.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5841  -10.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9920  -12.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5500  -12.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6818  -12.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648  -12.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473  -12.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8128  -12.1478    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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 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 31  5  1  0  0  0  0
 34 33  2  0  0  0  0
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 37 36  1  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
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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
  6 33  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007963

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42(3,4)5)38-47-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h16,18,33,36,40H,6-15,17,19-32,34-35,37-39H2,1-5H3/b18-16-,36-33-

> <INCHI_KEY>
SNQGEFDVUMOEBG-PUZYIBGZSA-N

> <FORMULA>
C41H80NO7P

> <MOLECULAR_WEIGHT>
730.0502

> <EXACT_MASS>
729.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.36446539536192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-(pentadecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
8.589218028528254

> <ALOGPS_LOGS>
-7.52

> <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>
221.92120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007963

> <GENERIC_NAME>
PC(15:0/P-18:1(11Z))

$$$$