Mrv0541 02231222092D          

 53 52  0  0  0  0            999 V2000
   23.1243   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4191   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7139   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8295   -9.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0088   -9.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4191  -10.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5347   -9.3256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9418  -10.0308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.1276   -8.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2398   -8.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9450   -9.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6502   -8.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3554   -9.3256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.9482  -10.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0080   -8.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0605   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8627   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2916   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496   -9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8640   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5785   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0074   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7220   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4364   -9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1509   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8654   -9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   -9.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2943   -9.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2943   -8.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7020  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9850  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2680  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5509  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8339  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1168  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3997  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6941  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9770  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2600  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8259  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1088  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3917  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9573  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2402  -10.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5228  -10.9550    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  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
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008193

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,36,39,43H,6-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,23-21-,29-27-,39-36-

> <INCHI_KEY>
JDCBGIJVCHLVEY-QGDGKIETSA-N

> <FORMULA>
C44H82NO7P

> <MOLECULAR_WEIGHT>
768.0981

> <EXACT_MASS>
767.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.77366645029338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
9.199080710194918

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405289

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7578621516935025

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
237.95740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008193

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/P-18:0)

$$$$