Mrv1572004261609082D          

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 53  8  1  0  0  0  0
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 60 23  1  0  0  0  0
 61 27  1  0  0  0  0
 62 29  1  0  0  0  0
 40 63  1  6  0  0  0
M  CHG  2  43   1  47  -1
M  END
> <DATABASE_ID>
CHEM037213

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,27,29,40H,6-7,9,11-13,15,17-18,21,24-26,28,30-39H2,1-5H3/b10-8+,16-14-,20-19+,23-22-,29-27+/t40-/m1/s1

> <INCHI_KEY>
WCNDCUHEAPXSRE-PRVHTNIGSA-N

> <FORMULA>
C42H74NO8P

> <MOLECULAR_WEIGHT>
752.027

> <EXACT_MASS>
751.515205345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.13673498989189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5E,8Z,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
7.193325425861589

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467006

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
230.65010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5E,8Z,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(14:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$