Mrv1572004261619302D          

 51 50  0  0  1  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9335   -8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   -8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -9.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6960   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -7.7783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -6.1283    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 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  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
 44 36  1  0  0  0  0
 45 35  1  0  0  0  0
 46 37  1  0  0  0  0
 38 47  1  1  0  0  0
 47 39  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 31  1  0  0  0  0
 50 34  1  0  0  0  0
 38 51  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040131

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCC)=C(\[H])OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

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

> <INCHI_KEY>
UQIDVGMGKVCWIS-WVKWFHIOSA-N

> <FORMULA>
C39H78NO7P

> <MOLECULAR_WEIGHT>
704.027

> <EXACT_MASS>
703.551590854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.9920569163285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.07

> <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>
117.31000000000003

> <JCHEM_REFRACTIVITY>
200.54440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$