Mrv0541 02251203132D          

 60 59  0  0  1  0            999 V2000
   11.2776   14.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776   13.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1420    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8565    7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5710    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   11.0487    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1065   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960   13.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105   13.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  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  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  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
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  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 49  1  0  0  0  0
 49 50  1  0  0  0  0
 27 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 27 60  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB026567

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC=CCC=CCC=CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,27,29,47H,3-11,13,15-16,21-26,28,30-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1

> <INCHI_KEY>
GUMSBNXGPBAONF-QZNUWAOFSA-N

> <FORMULA>
C49H90NO8P

> <MOLECULAR_WEIGHT>
852.2146

> <EXACT_MASS>
851.640405373

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
105.26641310140594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(icosa-8,11,14-trienoyloxy)-2-(tetracos-15-enoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
14.338052712470091

> <ALOGPS_LOGS>
-7.28

> <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>
134.38

> <JCHEM_REFRACTIVITY>
250.68230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(icosa-8,11,14-trienoyloxy)-2-(tetracos-15-enoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026567

> <GENERIC_NAME>
PE(20:3(8Z,11Z,14Z)/24:1(15Z))

$$$$