Mrv1652303132023222D          

 51 50  0  0  1  0            999 V2000
   18.2136   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5083   -8.6621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8032   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9187   -8.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980   -8.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5083   -9.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6239   -8.2550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   -8.9602    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.2168   -7.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3291   -7.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0342   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7394   -7.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4446   -8.2550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0374   -8.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0972   -7.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1498   -8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8098   -8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5243   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   -8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0967   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8111   -8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2401   -8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9545   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6691   -8.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -7.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -9.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912   -9.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202   -9.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9346   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3636   -9.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7925   -9.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2215   -9.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9360   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6505   -9.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3649   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0794   -9.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7939   -9.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7939  -10.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2386   -9.2421    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  2  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  5  1  0  0  0  0
 30 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  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  1  0  0  0  0
 50 49  2  0  0  0  0
  6 49  1  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
YMDB13621

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13-,18-16-/t38-/m1/s1

> <INCHI_KEY>
QNWUSMHOBHFMNS-MIXVWNHBSA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.0071

> <EXACT_MASS>
729.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.97473850506307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.12

> <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>
218.09830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB13621

> <GENERIC_NAME>
PC(14:1(9Z)/18:1(11Z))

$$$$