Mrv1652303262014182D          

 58 57  0  0  1  0            999 V2000
    6.2447   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0979   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2616   -3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3909   -3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201   -2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   -3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6776   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3889   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1066   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5354   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2467   -3.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9685   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2508   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3932   -3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6756   -3.4367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9643   -3.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6689   -4.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6797   -3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9708   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4150   -2.3230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2287   -3.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5395   -2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1042   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8219   -3.0407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5241   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6676   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3821   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0965   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5255   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2399   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9544   -5.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -4.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 26  1  1  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  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 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 24  1  0  0  0  0
 45 46  2  0  0  0  0
 32 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  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 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 49  2  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
BMDB0109610

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h20-21,40,42,47-48,52H,6-19,22-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b21-20-,42-40+/t47-,48+/m0/s1

> <INCHI_KEY>
YXEXWUZHFGYOHJ-UOJCCMJYSA-N

> <FORMULA>
C49H97N2O6P

> <MOLECULAR_WEIGHT>
841.278

> <EXACT_MASS>
840.708425358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
108.04415124857749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
11.059822734194924

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49920132064026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865155035270682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0502041460417337

> <JCHEM_POLAR_SURFACE_AREA>
107.91999999999999

> <JCHEM_REFRACTIVITY>
261.06850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109610

> <GENERIC_NAME>
SM(d18:1/26:1(17Z))

$$$$