Mrv1652303132023232D          

 59 58  0  0  1  0            999 V2000
   18.2430   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378   -9.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8326   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9482   -9.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275   -9.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378   -9.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   -8.6185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0605   -9.3236    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.2462   -7.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585   -8.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0637   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689   -8.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4741   -8.6185    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0669   -9.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1267   -7.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1792   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1261   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6985   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -7.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8220   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5365  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9654  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6799   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3944  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1089   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8233  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8233  -11.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4546   -9.6349    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
 18 17  1  0  0  0  0
 19 18  1  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  2  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  1  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
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  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 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 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008084

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h17,19,46H,6-16,18,20-45H2,1-5H3/b19-17-/t46-/m1/s1

> <INCHI_KEY>
DOKTZAMOHSCUOQ-VGURBHAXSA-N

> <FORMULA>
C48H94NO8P

> <MOLECULAR_WEIGHT>
844.2356

> <EXACT_MASS>
843.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
106.82187984088463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
11.308424042528252

> <ALOGPS_LOGS>
-7.73

> <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>
253.78970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008084

> <GENERIC_NAME>
PC(18:1(11Z)/22:0)

$$$$