Mrv1572004261619062D          

 58 57  0  0  1  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775    1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9644  -11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3934  -10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914  -11.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631   -0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2664   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4414   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6789  -10.6362    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039  -10.0322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0289   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -9.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -5.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -7.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  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 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 38  2  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 46  2  0  0  0  0
 51 41  1  0  0  0  0
 51 43  1  0  0  0  0
 52 42  1  0  0  0  0
 53 44  1  0  0  0  0
 45 54  1  1  0  0  0
 54 46  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 38  1  0  0  0  0
 57 41  1  0  0  0  0
 45 58  1  1  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040031

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCC)=C(\[H])OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h38,41,45H,6-37,39-40,42-44H2,1-5H3/b41-38+/t45-/m1/s1

> <INCHI_KEY>
RWOMITBJCKQBQB-HFKGEBHZSA-N

> <FORMULA>
C46H92NO7P

> <MOLECULAR_WEIGHT>
802.216

> <EXACT_MASS>
801.661141304

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.88021055339954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(1E)-hexadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
11.173983010194922

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
243.80960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(1E)-hexadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-16:0/22:0)

$$$$