Mrv1652303252017062D          

 51 50  0  0  1  0            999 V2000
   18.1743   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691   -9.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7639   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8795   -9.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587   -9.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691  -10.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5846   -9.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9918   -9.8835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1775   -8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9949   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7002   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4053   -9.1783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9982   -9.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0580   -8.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1105   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3429   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4864   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6298   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -8.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7533  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4677  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1822  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8967  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3256  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546  -11.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3270  -10.2242    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  2  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>
BMDB0096708

> <DATABASE_NAME>
bmdb

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

> <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/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13-,18-16-/t38-/m1/s1

> <INCHI_KEY>
KVLXYLCYQNSPQA-MIXVWNHBSA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.0071

> <EXACT_MASS>
729.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.04554726529673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(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>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
218.09830000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096708

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

$$$$