Mrv1572004261614552D          

 72 71  0  0  1  0            999 V2000
  -16.6914   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9770   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5480   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8336   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1191   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4046   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -6.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6901   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9757   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8323   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1178   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -6.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618  -12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368  -12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -9.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2586   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743  -12.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743  -11.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993  -12.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243  -11.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993  -10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993  -11.3506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -6.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -6.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -4.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -6.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -5.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -6.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   -8.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -8.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716  -10.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -8.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -9.7006    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  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  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 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  2  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  2  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
 46 45  1  0  0  0  0
 49 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 43  1  0  0  0  0
 51 44  1  0  0  0  0
 52 45  1  0  0  0  0
 53 50  2  0  0  0  0
 54 51  2  0  0  0  0
 57 47  1  0  0  0  0
 57 50  1  0  0  0  0
 58 46  1  0  0  0  0
 59 48  1  0  0  0  0
 49 60  1  6  0  0  0
 60 51  1  0  0  0  0
 61 55  1  0  0  0  0
 61 56  2  0  0  0  0
 61 58  1  0  0  0  0
 61 59  1  0  0  0  0
 62 12  1  0  0  0  0
 63 14  1  0  0  0  0
 64 18  1  0  0  0  0
 65 20  1  0  0  0  0
 66 25  1  0  0  0  0
 67 28  1  0  0  0  0
 68 32  1  0  0  0  0
 69 34  1  0  0  0  0
 70 38  1  0  0  0  0
 71 40  1  0  0  0  0
 49 72  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039054

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,28,32,34,38,40,49H,3-11,13,15-17,19,21-24,26-27,29-31,33,35-37,39,41-48,52H2,1-2H3,(H,55,56)/b14-12+,20-18+,28-25+,34-32+,40-38+/t49-/m1/s1

> <INCHI_KEY>
QWHHAXHYIAYPSM-TZNOMDGLSA-N

> <FORMULA>
C51H92NO8P

> <MOLECULAR_WEIGHT>
878.27

> <EXACT_MASS>
877.656055924

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
109.28254710298654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.97

> <JCHEM_LOGP>
14.865268385803425

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136083817

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
261.00090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(tetracosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(24:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$