SM(d19:0/22:2(6Z,13Z))
  Mrv1652304032008202D          

 55 54  0  0  1  0            999 V2000
   -0.3173    4.3161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3971    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    3.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    4.7286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    4.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    5.4431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5406    5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    4.7687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3926    4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    4.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8873    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3156    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0298    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7439    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4580    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5752    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2894    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0035    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7176    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5426    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2568    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9709    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6851    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3992    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1133    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8275    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5416    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2557    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  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  2  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  2  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
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
BMDB0063592

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h20,22,30,32,44-45,49H,6-19,21,23-29,31,33-43H2,1-5H3,(H-,47,50,51,52)/b22-20-,32-30-/t44-,45?/m0/s1

> <INCHI_KEY>
ZJBDWVUXTXBWRQ-RGYUUGGPSA-N

> <FORMULA>
C46H91N2O6P

> <MOLECULAR_WEIGHT>
799.216

> <EXACT_MASS>
798.661475656

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
101.14671095455381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S)-2-[(6Z,13Z)-docosa-6,13-dienamido]-3-hydroxynonadecyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
9.570209279194923

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.681441440308575

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8652745796728913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0447208008664113

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
247.41950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S)-2-[(6Z,13Z)-docosa-6,13-dienamido]-3-hydroxynonadecyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063592

> <GENERIC_NAME>
SM(d19:0/22:2(6Z,13Z))

$$$$