Mrv1652307191923482D          

 53 52  0  0  1  0            999 V2000
   19.1937   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2325   -5.6227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2713   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1549   -5.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3101   -5.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4825   -6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0693   -6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9371   -5.1839    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3822   -5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7195   -4.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4921   -4.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4842   -5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2666   -4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0433   -5.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8255   -4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1957   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9101   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6246   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3391   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0535   -6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7680   -7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7680   -7.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7364   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3087   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8811   -5.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -5.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -4.3852    0.0000 O   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8  4  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 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  2  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  2  0  0  0  0
  6 33  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  1  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  2  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  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
  5 52  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010565

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,43H,4-17,22-39H2,1-3H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1

> <INCHI_KEY>
LPXFOQGBESUDAX-NLEYBKGJSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.0603

> <EXACT_MASS>
757.562155053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.11089058886827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.95

> <JCHEM_LOGP>
11.72902885410723

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
216.41570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010565

> <GENERIC_NAME>
PE-NMe(18:1(9Z)/18:1(9Z))

$$$$