Mrv1572004261613102D          

 61 60  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    6.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    6.6513    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532   10.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    8.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.0638    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  1  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  1  0  0  0  0
 20 18  2  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  2  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
 36 33  2  0  0  0  0
 37 35  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 41  2  0  0  0  0
 46 36  1  0  0  0  0
 40 46  1  6  0  0  0
 47 38  1  0  0  0  0
 47 41  1  0  0  0  0
 48 37  1  0  0  0  0
 49 39  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51  6  1  0  0  0  0
 52  8  1  0  0  0  0
 53 12  1  0  0  0  0
 54 14  1  0  0  0  0
 55 18  1  0  0  0  0
 56 20  1  0  0  0  0
 57 24  1  0  0  0  0
 58 26  1  0  0  0  0
 59 33  1  0  0  0  0
 60 36  1  0  0  0  0
 40 61  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038534

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC([H])=C([H])CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,33,36,40H,3-5,7,9-11,13,15-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6+,14-12+,20-18+,26-24+,36-33+/t40-/m1/s1

> <INCHI_KEY>
JJISWJXUIHJHGL-MOGKANAUSA-N

> <FORMULA>
C41H74NO7P

> <MOLECULAR_WEIGHT>
724.017

> <EXACT_MASS>
723.520290725

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.42845546071152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1E)-octadec-1-en-1-yloxy]-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
11.174278031892179

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868821886734886

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
214.21280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(1E)-octadec-1-en-1-yloxy]-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:4(6Z,9Z,12Z,15Z)/P-18:0)

$$$$