Mrv1652303132023232D          

 51 50  0  0  1  0            999 V2000
   20.7574   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0521   -8.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3470   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4625   -8.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418   -8.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0521   -9.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1677   -8.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5749   -8.9307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.7606   -7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8729   -7.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5780   -8.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2833   -7.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9884   -8.2256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.5813   -8.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6410   -7.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6936   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2115   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9260   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6405   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0695   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7839   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4984   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2129   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273   -7.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0495   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7639   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4784   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1929   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9074   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3363   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0508   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7653   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4797   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1942   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9087   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6232   -9.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377   -9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377  -10.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9984   -9.3305    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  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  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  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008130

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-/t38-/m1/s1

> <INCHI_KEY>
IORKBJYFXXCDMP-GMGFYYQASA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.0071

> <EXACT_MASS>
729.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.02759334732653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
7.389953065861587

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
218.09830000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008130

> <GENERIC_NAME>
PC(18:2(9Z,12Z)/14:0)

$$$$