Mrv0541 02231222132D          

 57 56  0  0  1  0            999 V2000
   24.1949   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4896   -8.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7845   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9000   -8.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793   -8.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4896   -9.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6052   -8.4417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0124   -9.1469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.1981   -7.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3104   -8.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0155   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7207   -8.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4259   -8.4417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.0187   -9.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0785   -7.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1311   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3622   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0766   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5056   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6490   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3635   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0780   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7925   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5070   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2214   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9359   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6504   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3648   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3648   -7.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2001   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9146  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6291   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3435  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4869   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9159   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6304  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3449   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0594  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7738   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4883  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2028   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9173  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6318   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3462  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0607   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7752  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7752  -10.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5636   -9.5465    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  2  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  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  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>
BMDB0008241

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO8P/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/h9,11,15,17,21,24,28,30,44H,6-8,10,12-14,16,18-20,22-23,25-27,29,31-43H2,1-5H3/b11-9-,17-15-,24-21-,30-28-/t44-/m1/s1

> <INCHI_KEY>
HGTVFXGQQZVIJK-BCHSVXNCSA-N

> <FORMULA>
C46H84NO8P

> <MOLECULAR_WEIGHT>
810.1348

> <EXACT_MASS>
809.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.97215686923374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
9.333521742528253

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
247.93750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008241

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/20:0)

$$$$