Mrv0541 02231221502D          

 49 48  0  0  0  0            999 V2000
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   16.3985  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933   -9.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8089  -10.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9882  -10.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3985  -11.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5140   -9.9738    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9212  -10.6789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1069   -9.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2192   -9.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9244   -9.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6296   -9.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3348   -9.9738    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.9276  -10.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9874   -9.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0399  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -9.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -9.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5579   -9.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9868   -9.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7013  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4157   -9.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447   -9.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5592  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2737   -9.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2737   -9.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6814  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9644  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2473  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5302  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0962  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6735  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9564  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196  -11.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021  -11.1952    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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 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  2  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
  6 32  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007897

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h16,18,32,35,39H,6-15,17,19-31,33-34,36-38H2,1-5H3/b18-16-,35-32-

> <INCHI_KEY>
YRMZQKFOVROEJO-NKTXNVSESA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.98470154679802

> <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-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.46

> <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>
217.32020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007897

> <GENERIC_NAME>
PC(14:0/P-18:1(11Z))

$$$$