Mrv0541 02251201222D          

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 21 58  1  1  0  0  0
M  CHG  2  25  -1  30   1
M  END
> <DATABASE_ID>
FDB028041

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC=CCCCCCCCCC=CCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,29,31,40,43,47H,6-7,9,11-13,15,18,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/t47-/m1/s1

> <INCHI_KEY>
XUQUBMWHOCTWHI-QZNUWAOFSA-N

> <FORMULA>
C48H84NO7P

> <MOLECULAR_WEIGHT>
818.1568

> <EXACT_MASS>
817.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.20994030517411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosa-7,10,13,16,19-pentaenoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
9.891590400194922

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075654562

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
259.71119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosa-7,10,13,16,19-pentaenoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028041

> <GENERIC_NAME>
PC(P-18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$