Mrv0541 02231222292D          

 53 52  0  0  0  0            999 V2000
   25.2379   -8.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5326   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8274   -8.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9430   -8.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1221   -8.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5326   -9.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6483   -8.1967    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0555   -8.9020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.2412   -7.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3535   -7.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0587   -8.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7640   -7.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4692   -8.1967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.0621   -8.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1219   -7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1744   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6896   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4042   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8332   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2622   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9768   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6913   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4059   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1204   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8350   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5495   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2640   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9786   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6930   -8.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4076   -8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4076   -7.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8254   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2548   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9692   -9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6838   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3983   -9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1129   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8273   -9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5307   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2450   -9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9598   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6741   -9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3889   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1031   -9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8179   -9.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8179  -10.6489    0.0000 O   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  2  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
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008494

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76NO8P/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/h8,10,14,16,20-21,23-24,27,29,41H,6-7,9,11-13,15,17-19,22,25-26,28,30-40H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-

> <INCHI_KEY>
LSYAJRTVZQKSRW-BPFCGSCHSA-N

> <FORMULA>
C43H76NO8P

> <MOLECULAR_WEIGHT>
766.0392

> <EXACT_MASS>
765.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.24773425748278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(pentadecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
7.637894090861586

> <ALOGPS_LOGS>
-7.42

> <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>
235.25110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008494

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)

$$$$