Mrv1652303132023252D          

 59 58  0  0  1  0            999 V2000
   18.5475   -8.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423   -8.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1371   -8.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2527   -8.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4320   -8.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423   -9.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9579   -8.5006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   -9.2058    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5508   -7.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6630   -8.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682   -8.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734   -8.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786   -8.5006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3714   -9.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4312   -7.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4837   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4306   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8596   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5741   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2886   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030   -8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -7.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817  -10.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -9.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107  -10.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251   -9.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396  -10.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541   -9.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686  -10.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -9.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976  -10.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4120  -10.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1265   -9.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410  -10.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5555   -9.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700  -10.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9844   -9.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6989  -10.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134   -9.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278  -10.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278  -10.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6609   -9.4876    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
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008532

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h21,26,46H,6-20,22-25,27-45H2,1-5H3/b26-21-/t46-/m1/s1

> <INCHI_KEY>
AWZDTGDSDIBXAE-MLLRONJJSA-N

> <FORMULA>
C48H94NO8P

> <MOLECULAR_WEIGHT>
844.2356

> <EXACT_MASS>
843.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
106.80532930725667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.43

> <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>
-6.744159309169722

> <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)-3-(docosanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008532

> <GENERIC_NAME>
PC(22:0/18:1(9Z))

$$$$