Mrv0541 02231222252D          

 54 53  0  0  1  0            999 V2000
   21.9941   -6.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2888   -7.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5837   -6.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6993   -7.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8785   -7.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2888   -8.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4044   -6.9287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8116   -7.6339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.9973   -6.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1096   -6.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8148   -6.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5200   -6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2252   -6.9287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.8180   -7.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8778   -6.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9304   -7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -7.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030   -6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177   -7.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321   -6.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -7.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -6.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8756   -6.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5900   -7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047   -6.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190   -6.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7336   -7.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4480   -6.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626   -6.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769   -7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5915   -6.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3059   -6.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0206   -7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7349   -6.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4495   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   -6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637   -6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5823   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2970   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0116   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7259   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4406   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1550   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8696   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5839   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0015   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4306   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1452   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8595   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5742   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5742   -9.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1563   -7.9818    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  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  1  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 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52  6  1  0  0  0  0
  2 54  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008428

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,41H,6-13,15,17-19,22,25-26,28,30-40H2,1-5H3/b16-14-,21-20-,24-23-,29-27-/t41-/m1/s1

> <INCHI_KEY>
DCYLYWXGIOPMPD-JPHHGWJMSA-N

> <FORMULA>
C43H78NO8P

> <MOLECULAR_WEIGHT>
768.0551

> <EXACT_MASS>
767.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.67808847531876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
7.999815747528257

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
234.13450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008428

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/15:0)

$$$$