Mrv0541 02251208232D          

 52 51  0  0  1  0            999 V2000
   14.1135   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2569   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7014   -3.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8279   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9714   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1647   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6859   -3.1668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0984   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2734   -2.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4004   -2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1149   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8295   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5439   -3.1668    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.1314   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1155   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2584   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291   -4.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1121   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2556   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9701   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6845   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0200   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4489   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1634   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3068   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0213   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7358   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502   -5.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  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
  3 17  1  1  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  2  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  1  0  0  0  0
  1 35  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 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013426

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,41H,6-19,22-40H2,1-5H3/b21-20-/t41-/m1/s1

> <INCHI_KEY>
IQLHTKSHLGLPMG-HFWGUVFESA-N

> <FORMULA>
C42H84NO7P

> <MOLECULAR_WEIGHT>
746.0926

> <EXACT_MASS>
745.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.13429449225384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
9.021807648528254

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
226.42910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013426

> <GENERIC_NAME>
PC(o-18:1(9Z)/16:0)

$$$$