Mrv1652303302020012D          

 52 51  0  0  1  0            999 V2000
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   17.9821   -5.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.3576   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0328   -5.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7079   -5.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5699   -6.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3437   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7726   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7740   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -4.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5961   -7.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -6.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0264   -6.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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  5 32  1  0  0  0  0
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 46 45  2  0  0  0  0
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 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001067

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO8P/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/h12,14,18,20,24,26,39H,3-11,13,15-17,19,21-23,25,27-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-,26-24-/t39-/m1/s1

> <INCHI_KEY>
QTRPWCPOCGJHHW-QEVGDWJSSA-N

> <FORMULA>
C41H76NO8P

> <MOLECULAR_WEIGHT>
742.0178

> <EXACT_MASS>
741.530854925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.65491273610128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
11.143425049136754

> <ALOGPS_LOGS>
-7.05

> <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>
212.75770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001067

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

$$$$