Mrv1572004261614092D          

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M  END
> <DATABASE_ID>
CHEM038843

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,28,30,43H,3-11,13,15-16,20-22,24-27,29,31-42,46H2,1-2H3,(H,49,50)/b14-12+,19-17+,23-18+,30-28+/t43-/m1/s1

> <INCHI_KEY>
RHBZSPYYUTVJHJ-DXOZLJJXSA-N

> <FORMULA>
C45H82NO8P

> <MOLECULAR_WEIGHT>
796.124

> <EXACT_MASS>
795.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.59599212075966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(13E)-docos-13-enoyloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.33

> <JCHEM_LOGP>
12.55977805247009

> <ALOGPS_LOGS>
-7.14

> <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>
232.27830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(13E)-docos-13-enoyloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:1(13Z)/18:3(6Z,9Z,12Z))

$$$$