Mrv0541 02231221592D          

 51 50  0  0  1  0            999 V2000
   16.9859  -12.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2807  -12.6595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5755  -12.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6911  -12.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8704  -12.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2807  -13.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3962  -12.2524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8034  -12.9576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9891  -11.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1014  -11.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066  -12.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5118  -11.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2170  -12.2524    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.8098  -12.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8696  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9221  -12.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243  -12.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8690  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7269  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4414  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1559  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1559  -11.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780  -13.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069  -13.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1359  -13.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504  -13.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2793  -13.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083  -13.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4227  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1372  -13.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8517  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5662  -13.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5662  -14.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0992  -13.2099    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  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>
BMDB0008032

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/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/h13,15,38H,6-12,14,16-37H2,1-5H3/b15-13-/t38-/m1/s1

> <INCHI_KEY>
DHRQNMSQBJKUCK-IUXSEFJDSA-N

> <FORMULA>
C40H78NO8P

> <MOLECULAR_WEIGHT>
732.023

> <EXACT_MASS>
731.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.3774459526941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
7.751874722528251

> <ALOGPS_LOGS>
-7.53

> <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>
216.98170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008032

> <GENERIC_NAME>
PC(18:0/14:1(9Z))

$$$$