Mrv0541 02241201282D          

 58 57  0  0  1  0            999 V2000
   22.0161   -9.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3109  -10.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6056   -9.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7213  -10.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9004  -10.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4265   -9.7584    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8338  -10.4637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.0194   -9.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1318   -9.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8369   -9.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5423   -9.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2475   -9.7584    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.8403  -10.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9002   -8.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9527  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6267  -10.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9723  -10.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1833   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4662   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7491  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0320   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3149  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5978   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8806  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1750   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7407   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0236  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5894   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1552   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206   -9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031  -10.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216  -11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652  -11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087  -11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0523  -11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7670  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4814  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1960  -11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9105  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6250  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3395  -11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0541  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7686  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4832  -11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1976  -10.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9122  -11.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9122  -12.0420    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  6  0  0  0
  2 17  1  1  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  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
  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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  2  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 16  1  0  0  0  0
 57 58  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011295

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,26-25-,31-29-,37-35-,43-40-/t47-/m1/s1

> <INCHI_KEY>
PTORLBABCFQDMJ-DETGKXMDSA-N

> <FORMULA>
C48H82NO7P

> <MOLECULAR_WEIGHT>
816.1409

> <EXACT_MASS>
815.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.06295056140178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
9.529668743528255

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852335924

> <JCHEM_PKA_STRONGEST_BASIC>
-4.73175934830815

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
260.8278000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011295

> <GENERIC_NAME>
PC(P-18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$