Mrv0541 02241201342D          

 49 48  0  0  1  0            999 V2000
   21.0986   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4154   -6.7900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7321   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7819   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0488   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8822   -7.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4651   -6.3955    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.0706   -5.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8596   -7.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1483   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8315   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5148   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1981   -6.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0102   -7.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3317   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6147   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8976   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1806   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4636   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7465   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0294   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3238   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6067   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4556   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0214   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1651   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8796   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5941   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3086   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0230   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7375   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4520   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1664   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8809   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5954   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3098   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0243   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7388   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677   -8.8165    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
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 16 15  2  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  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
  5 15  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  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  6  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011371

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31-/t38-/m1/s1

> <INCHI_KEY>
HEASGCOZOMIKFU-WBXWDXDJSA-N

> <FORMULA>
C39H78NO7P

> <MOLECULAR_WEIGHT>
704.0129

> <EXACT_MASS>
703.551590367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
88.33520262825007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
11.732827330116555

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
200.54440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(hexadecanoyloxy)-3-[(1Z)-octadec-1-en-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011371

> <GENERIC_NAME>
PE(P-18:0/16:0)

$$$$