Mrv1572004261619262D          

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M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040116

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(CO\C([H])=C(/[H])CCCCCC\C([H])=C(/[H])CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,38,41,45H,6-7,9,11-13,15,17-19,24,26,28-37,39-40,42-44H2,1-5H3/b10-8+,16-14+,22-20+,23-21+,27-25+,41-38+/t45-/m1/s1

> <INCHI_KEY>
KMIAOCFPRZDKBX-JBBJUJKASA-N

> <FORMULA>
C46H82NO7P

> <MOLECULAR_WEIGHT>
792.136

> <EXACT_MASS>
791.582890982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.63269791756287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
9.364374726861588

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588992

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
249.39260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

$$$$