Mrv1572004261612142D          

 61 60  0  0  1  0            999 V2000
    9.3907    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    9.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    9.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    8.1908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    8.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    7.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    9.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    7.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    6.5408    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  2  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  2  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 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  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  2  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
 35 34  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 34  1  0  0  0  0
 42 39  2  0  0  0  0
 43 40  2  0  0  0  0
 46 36  1  0  0  0  0
 46 39  1  0  0  0  0
 47 35  1  0  0  0  0
 48 37  1  0  0  0  0
 38 49  1  1  0  0  0
 49 40  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 47  1  0  0  0  0
 50 48  1  0  0  0  0
 51  5  1  0  0  0  0
 52  7  1  0  0  0  0
 53 11  1  0  0  0  0
 54 13  1  0  0  0  0
 55 17  1  0  0  0  0
 56 18  1  0  0  0  0
 57 20  1  0  0  0  0
 58 21  1  0  0  0  0
 59 25  1  0  0  0  0
 60 27  1  0  0  0  0
 38 61  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038226

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,25,27,38H,3-4,6,8-10,12,14-16,19,22-24,26,28-37,41H2,1-2H3,(H,44,45)/b7-5+,13-11+,18-17+,21-20+,27-25+/t38-/m1/s1

> <INCHI_KEY>
RAJRALIPDBBWPS-MRNSQJBZSA-N

> <FORMULA>
C40H70NO8P

> <MOLECULAR_WEIGHT>
723.973

> <EXACT_MASS>
723.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.0943880368564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
9.97501307080342

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
210.38990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(15:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$