Mrv0541 02231222362D          

 55 54  0  0  0  0            999 V2000
   19.0386   -9.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3333   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6282   -9.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7437   -9.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9230   -9.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3333  -10.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4489   -9.2176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8561   -9.9227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0418   -8.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1541   -8.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8592   -9.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5644   -8.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2696   -9.2176    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8624   -9.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9222   -8.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9748   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6348   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7783   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2072   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9217   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6361   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3506   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0651   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7796   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4941   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2085   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2085   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6163  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8993  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4651  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7481  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4571  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715  -10.8469    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  2  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 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  2  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
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
  6 40  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008586

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,38,41,45H,6-19,21,23-37,39-40,42-44H2,1-5H3/b22-20-,41-38-

> <INCHI_KEY>
FYJYHPBDOBPEFG-NYALRLSRSA-N

> <FORMULA>
C46H90NO7P

> <MOLECULAR_WEIGHT>
800.1831

> <EXACT_MASS>
799.645490751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.80420697546015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(13Z)-docos-13-enoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
10.812061353528257

> <ALOGPS_LOGS>
-7.61

> <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>
244.92620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008586

> <GENERIC_NAME>
PC(22:1(13Z)/P-16:0)

$$$$