Mrv0541 02251205442D          

 56 55  0  0  1  0            999 V2000
    0.0561   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -3.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -3.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    5.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    5.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    6.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    6.3816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2445    5.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767    5.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    4.6198    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    5.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    3.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    4.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651    3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755    2.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341    7.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801    7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    8.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    8.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076    9.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   10.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214   11.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996   10.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2455   10.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3133   11.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593   12.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271   12.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4490   13.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168   14.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386   14.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927   14.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4145   14.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686   14.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008   13.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   13.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   12.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   12.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122    6.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
 12 11  1  4  0  0  0
 12 13  2  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  2  0  0  0  0
 18 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  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 22 56  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB026400

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCC=CCC=CCC=CCC=CCC)(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,43H,3-4,9-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1

> <INCHI_KEY>
DQDAIXPCMNDLGF-VZUYHUTRSA-N

> <FORMULA>
C45H70NO8P

> <MOLECULAR_WEIGHT>
784.013

> <EXACT_MASS>
783.483904733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.32101079083037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
10.388248112470093

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136083795

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
238.97790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026400

> <GENERIC_NAME>
PE(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$