Mrv1572004261613422D          

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M  END
> <DATABASE_ID>
CHEM038700

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,35,38,42H,3-10,12,15,18,20-21,23,25-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11+,16-14+,19-17+,24-22+,38-35+/t42-/m1/s1

> <INCHI_KEY>
DOPONYDZZQWONJ-DDKOLVQWSA-N

> <FORMULA>
C43H78NO7P

> <MOLECULAR_WEIGHT>
752.071

> <EXACT_MASS>
751.551590854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.04237067899096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.34

> <JCHEM_LOGP>
12.063415361892167

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
223.41480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(8Z,11Z,14Z)/P-18:1(11Z))

$$$$