Mrv0541 02231222252D          

 55 54  0  0  1  0            999 V2000
   22.1130   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4077   -7.7631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7025   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8181   -7.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9974   -7.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4077   -8.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5233   -7.3560    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9304   -8.0611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.1162   -6.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2284   -6.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9336   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6388   -6.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3440   -7.3560    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.9368   -8.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9966   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0491   -7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -7.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222   -7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   -7.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512   -7.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657   -7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801   -7.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   -7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   -7.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4237   -7.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380   -7.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8526   -7.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5670   -7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2816   -7.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9959   -7.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7105   -7.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4248   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1395   -7.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8538   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5684   -7.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2828   -7.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2826   -6.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9762   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6907   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5485   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2630   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9775   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6920   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4064   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1209   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8354   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5498   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2643   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9788   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6932   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6932   -9.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2454   -8.2898    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  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008429

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=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/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,28,30,42H,6-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/b16-14-,21-20-,25-23-,30-28-/t42-/m1/s1

> <INCHI_KEY>
PUDHBQQGURLBGJ-IVFHWKNFSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.95258743297752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.43

> <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>
238.73550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008429

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/16:0)

$$$$