Mrv1652303302020012D          

 52 51  0  0  1  0            999 V2000
    7.5651    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    4.3677    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1717    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    1.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4257    6.0177    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
  7  6  1  4  0  0  0
  7  8  2  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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 17 18  1  0  0  0  0
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 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
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 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
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 39 38  1  4  0  0  0
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 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>
CDB001075

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCC=CCC=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/h12-15,18,20,24,26,39H,3-11,16-17,19,21-23,25,27-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

> <INCHI_KEY>
UNJQGAOKMBBKFR-LDLOPFEMSA-N

> <FORMULA>
C41H74NO8P

> <MOLECULAR_WEIGHT>
740.0019

> <EXACT_MASS>
739.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.13166745825586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(octadec-11-enoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.57

> <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>
1.868800313658197

> <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>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(octadec-11-enoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001075

> <GENERIC_NAME>
PE(18:1(11Z)/18:3(6Z,9Z,12Z))

$$$$