Mrv1652307191923482D          

 51 50  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
    4.8786   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8811   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -5.2102    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
    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
  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  5  1  0  0  0  0
 31 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  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  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  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  2  0  0  0  0
  6 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010569

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41-3)36-46-39(42)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,38,41H,4-17,20-37H2,1-3H3,(H,44,45)/b19-18-/t38-/m1/s1

> <INCHI_KEY>
YAOJJIUXLIFZQN-YWTUKGCKSA-N

> <FORMULA>
C40H78NO8P

> <MOLECULAR_WEIGHT>
732.023

> <EXACT_MASS>
731.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.84339100965265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.77

> <JCHEM_LOGP>
11.201813180773895

> <ALOGPS_LOGS>
-7.20

> <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>
206.0971

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010569

> <GENERIC_NAME>
PE-NMe(16:0/18:1(9Z))

$$$$