Mrv0541 02231222202D          

 53 52  0  0  1  0            999 V2000
   18.5475   -9.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423   -9.7033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1371   -9.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2527   -9.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4320   -9.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423  -10.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9579   -9.2962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650  -10.0013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5508   -8.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6630   -8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682   -9.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734   -8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786   -9.2962    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3714  -10.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4312   -8.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4837   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8596   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5741   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2886   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -8.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4120  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1265  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2699  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9844  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6988  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278  -11.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5135  -10.2537    0.0000 H   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  6  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008362

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13,15,19-20,22-23,26,28,40H,6-12,14,16-18,21,24-25,27,29-39H2,1-5H3/b15-13-,20-19-,23-22-,28-26-/t40-/m1/s1

> <INCHI_KEY>
ZZMZMKGQPOFBFF-HZYDLNOWSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.0285

> <EXACT_MASS>
753.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.34729030117201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
7.555247082528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617128

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.53350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008362

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/14:1(9Z))

$$$$