Mrv1652310061800482D          

 54 53  0  0  1  0            999 V2000
    5.2953  -12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395  -10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953  -11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098  -11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098  -10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243  -10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1349   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -9.6197    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1349   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -9.7302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4204   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -8.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 37 36  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43  3  1  0  0  0  0
 43  4  1  0  0  0  0
 43  5  1  0  0  0  0
 43 36  1  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 48 38  1  0  0  0  0
 48 41  1  0  0  0  0
 49 39  1  0  0  0  0
 40 50  1  6  0  0  0
 50 42  1  0  0  0  0
 51 37  1  0  0  0  0
 51 46  2  0  0  0  0
 51 47  1  0  0  0  0
 51 49  1  0  0  0  0
 52 20  1  0  0  0  0
 53 21  1  0  0  0  0
 40 54  1  6  0  0  0
M  CHG  2  43   1  47  -1
M  END
> <DATABASE_ID>
BMDB0062859

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)CC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)50-40(39-49-51(46,47)37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1

> <INCHI_KEY>
FZBQJTJKBOUFOT-VYOBOKEXSA-N

> <FORMULA>
C42H82NO7P

> <MOLECULAR_WEIGHT>
744.092

> <EXACT_MASS>
743.582890982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.78932940094427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl [2-(trimethylazaniumyl)ethyl]phosphonate

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
7.272555933861585

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3359596953685657

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744157972251451

> <JCHEM_POLAR_SURFACE_AREA>
101.96000000000001

> <JCHEM_REFRACTIVITY>
224.35130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062859

> <GENERIC_NAME>
PnC(16:0/18:1(9Z))

$$$$