Mrv1652303132023252D          

 57 56  0  0  1  0            999 V2000
   19.1277   -9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224  -10.2536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7172   -9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8329  -10.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0120  -10.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224  -11.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5381   -9.8465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9452  -10.5517    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1309   -9.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2433   -9.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9484   -9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6537   -9.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3589   -9.8465    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.9517  -10.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0115   -8.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0641  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5815   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2960  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4395   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1541  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8686   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5831  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2975   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2975   -9.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7050  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4195  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8485  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5630  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2775  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9920  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4210  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8499  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5644  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -12.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2214  -10.8041    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  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
 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  5  1  0  0  0  0
 38 39  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  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 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008528

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1

> <INCHI_KEY>
OPUHJIZEYAXETG-USYZEHPZSA-N

> <FORMULA>
C46H92NO8P

> <MOLECULAR_WEIGHT>
818.1983

> <EXACT_MASS>
817.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
104.09869939714102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
10.78120836919492

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
243.47110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008528

> <GENERIC_NAME>
PC(22:0/16:0)

$$$$