Mrv1652303132023232D          

 59 58  0  0  1  0            999 V2000
   18.7047  -12.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9994  -12.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2943  -12.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4098  -12.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5891  -12.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9994  -13.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1150  -12.0560    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.5222  -12.7611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7079  -11.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8201  -11.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5253  -12.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2305  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9357  -12.0560    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.5285  -12.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5883  -11.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6409  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8733  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0168  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7312  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4457  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1602  -12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8746  -12.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8746  -11.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7112  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1402  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5691  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2836  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9981  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4270  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1416  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8560  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5705  -13.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2850  -13.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2850  -14.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002  -12.9546    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  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  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  2  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>
BMDB0008052

> <DATABASE_NAME>
bmdb

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

> <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/h20,22,46H,6-19,21,23-45H2,1-5H3/b22-20-/t46-/m1/s1

> <INCHI_KEY>
PQUQBWAOWNGATH-USIWBXHFSA-N

> <FORMULA>
C48H94NO8P

> <MOLECULAR_WEIGHT>
844.2356

> <EXACT_MASS>
843.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
106.10956826940733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.40

> <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-[(13Z)-docos-13-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008052

> <GENERIC_NAME>
PC(18:0/22:1(13Z))

$$$$