Mrv1572004261612212D          

 51 50  0  0  1  0            999 V2000
   28.7782   -6.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782   -5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637   -4.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637   -4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493   -3.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348   -2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348   -1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1730    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4901    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    0.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1730    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    2.5263    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  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 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  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
 34 31  2  0  0  0  0
 35 33  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 39  2  0  0  0  0
 44 34  1  0  0  0  0
 38 44  1  6  0  0  0
 45 36  1  0  0  0  0
 45 39  1  0  0  0  0
 46 35  1  0  0  0  0
 47 37  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 31  1  0  0  0  0
 50 34  1  0  0  0  0
 38 51  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038270

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(CCCCCCCCCCCCCCCC)=C([H])O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(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>
VKEDFSQYSFZDEH-WVKWFHIOSA-N

> <FORMULA>
C39H78NO7P

> <MOLECULAR_WEIGHT>
704.027

> <EXACT_MASS>
703.551590854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.52127220694933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
11.732827328558812

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
200.54440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$