Mrv0541 02231222232D          

 53 52  0  0  1  0            999 V2000
   21.0029   -8.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2977   -8.8095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5925   -8.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7081   -8.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -8.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2977   -9.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4132   -8.4024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8204   -9.1075    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.0061   -7.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1184   -7.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8235   -8.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5288   -7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2339   -8.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.8268   -9.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8866   -7.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9391   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4557   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8847   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5992   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7426   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4571   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1715   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8860   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6005   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3150   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4584   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1729   -8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1729   -7.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2950  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4384   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1529  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5819   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2963  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0108   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7253  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4397   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8687   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5832  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5832  -10.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0868   -9.4876    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  2  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  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  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>
BMDB0008395

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=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/h13-16,19-20,22-23,40H,6-12,17-18,21,24-39H2,1-5H3/b15-13-,16-14-,20-19-,23-22-/t40-/m1/s1

> <INCHI_KEY>
UGOXZVQDVQJYIN-PCBJBAEXSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.0285

> <EXACT_MASS>
753.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.67418517385244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.30

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091936305

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.53350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008395

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

$$$$