Mrv0541 02231222112D          

 57 56  0  0  1  0            999 V2000
   24.7154   -7.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0102   -7.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3050   -7.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4206   -7.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5999   -7.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0102   -8.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1258   -7.4890    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5329   -8.1941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.7186   -6.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8309   -7.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5361   -7.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2413   -7.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9465   -7.4890    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.5393   -8.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5991   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6516   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4538   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1682   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8827   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5972   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3117   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0262   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7406   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4551   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1696   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8841   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5985   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3131   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0275   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7420   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4565   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1709   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8854   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8854   -6.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -8.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350   -9.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1496   -8.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8640   -9.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5786   -8.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2929   -9.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0075   -9.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219   -8.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4365   -9.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1509   -9.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8654   -8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5798   -9.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2944   -9.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0087   -8.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7233   -9.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4377   -9.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1523   -8.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8667   -9.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5813   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2956   -9.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2954   -9.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9859   -8.6920    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  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  1  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
 36 37  1  0  0  0  0
 37 38  1  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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008213

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-25,27,31,33,44H,6-8,10,12-13,18-19,23,26,28-30,32,34-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1

> <INCHI_KEY>
HGZLPPYISDUHEM-NCKDAWIZSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.36922348138354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.2873000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008213

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

$$$$