Mrv1572004261613382D          

 66 65  0  0  1  0            999 V2000
   18.7240   -3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9314   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7332   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9406   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7424   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3645   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9774   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1756   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5811   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1848   -3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3921   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7977   -3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050   -3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4106   -4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082   -5.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -3.4299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6179   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5803   -6.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234   -4.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -4.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336   -5.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -6.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   -3.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353   -5.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363   -4.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -3.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345   -5.6036    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3553   -1.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3461    0.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3737    0.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682   -1.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7885   -1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -3.6587    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  2  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  2  0  0  0  0
 14 12  2  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  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
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 38 37  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 35  1  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 49 39  1  0  0  0  0
 49 42  1  0  0  0  0
 50 38  1  0  0  0  0
 51 40  1  0  0  0  0
 41 52  1  1  0  0  0
 52 43  1  0  0  0  0
 53 47  1  0  0  0  0
 53 48  2  0  0  0  0
 53 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54  6  1  0  0  0  0
 55  8  1  0  0  0  0
 56 11  1  0  0  0  0
 57 12  1  0  0  0  0
 58 13  1  0  0  0  0
 59 14  1  0  0  0  0
 60 17  1  0  0  0  0
 61 18  1  0  0  0  0
 62 19  1  0  0  0  0
 63 21  1  0  0  0  0
 64 22  1  0  0  0  0
 65 23  1  0  0  0  0
 41 66  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038679

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41H,3-5,7,9-10,15-16,20,24-40,44H2,1-2H3,(H,47,48)/b8-6+,13-11+,14-12+,19-17+,21-18+,23-22+/t41-/m1/s1

> <INCHI_KEY>
HHFGUIMMEZWSMH-KRFDBTPYSA-N

> <FORMULA>
C43H74NO8P

> <MOLECULAR_WEIGHT>
764.038

> <EXACT_MASS>
763.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.0718962565754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.44

> <JCHEM_LOGP>
10.946797409136755

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
225.30950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

$$$$