Mrv1652303302020032D          

 54 53  0  0  1  0            999 V2000
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6650    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3795    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0940    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8085    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5229    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2374    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769   11.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.5519   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2019   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769   12.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914   13.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059   14.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.8756    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
  8  9  1  0  0  0  0
  9 10  1  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
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
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 38 39  2  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 45  1  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
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 23 54  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB001099

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,41H,3-11,13,15-17,19-20,22-24,26,28-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
PCKHTZYYWAQHBJ-VQJSHJPSSA-N

> <FORMULA>
C43H80NO8P

> <MOLECULAR_WEIGHT>
770.071

> <EXACT_MASS>
769.562155053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.78482636075002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-(octadeca-6,9,12-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
12.032562379136754

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
221.9597

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(icosanoyloxy)-3-(octadeca-6,9,12-trienoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001099

> <GENERIC_NAME>
PE(18:3(6Z,9Z,12Z)/20:0)

$$$$