Mrv1652303302020032D          

 52 51  0  0  1  0            999 V2000
    1.4324    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    3.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    4.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534    4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    7.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    7.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2966    6.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593    7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    6.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4758    6.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5847    7.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295    6.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8922    6.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5459    6.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4370    5.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    5.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5653    4.3318    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831    4.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7475    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4564    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937    3.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5847    2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220    2.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3086    6.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623    6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8534    5.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250    6.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3788    5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1415    6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7952    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5579    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2116    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9743    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6280    5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5191    4.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1728    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9355    4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5893    3.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3519    4.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7684    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4221    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1848    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    5.7787    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
  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
 11 12  1  0  0  0  0
 12 13  1  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 22 52  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB001091

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,39H,3-10,15-16,21-23,25,27-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

> <INCHI_KEY>
ZKGZYXURTJFGJK-LDLOPFEMSA-N

> <FORMULA>
C41H72NO8P

> <MOLECULAR_WEIGHT>
737.986

> <EXACT_MASS>
737.499554797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.8499918372988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
10.41958173580342

> <ALOGPS_LOGS>
-6.94

> <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>
134.38000000000002

> <JCHEM_REFRACTIVITY>
214.99089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001091

> <GENERIC_NAME>
PE(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))

$$$$