Mrv1652303302020022D          

 52 51  0  0  1  0            999 V2000
    4.4645    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    5.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    6.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    7.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    7.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310    7.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6526    7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7432    6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958    7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647    6.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0811    5.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174    7.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5863    6.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3389    6.9033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4226    7.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1752    8.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2588    8.8828    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.4380    8.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0795    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424    9.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0950   10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1786   10.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9312   11.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    6.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7605    6.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    7.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4295    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1821    6.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2657    7.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0183    7.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6873    7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4399    7.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1089    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8615    7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5305    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2831    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3667    8.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1193    8.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2029    9.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9555    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0391   10.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7917   10.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8754   11.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0915    7.2412    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  6  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
 38 39  1  0  0  0  0
 39 40  1  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  1  0  0  0
M  END
> <DATABASE_ID>
CDB001090

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO8P/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/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

> <INCHI_KEY>
SSCDRSKJTAQNNB-LDLOPFEMSA-N

> <FORMULA>
C41H74NO8P

> <MOLECULAR_WEIGHT>
740.0019

> <EXACT_MASS>
739.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.00479019932806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
10.781503392470091

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
213.87429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001090

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

$$$$