Mrv0541 02251206022D          

 58 57  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB026886

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(COP(O)(=O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,45H,3-4,6,8-10,15-16,21,23,25,30-31,36-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1

> <INCHI_KEY>
ZEMOTHAYXPPBGC-WBVITSLISA-N

> <FORMULA>
C47H74NO8P

> <MOLECULAR_WEIGHT>
812.0661

> <EXACT_MASS>
811.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
92.83536085611664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.07

> <JCHEM_LOGP>
11.277385442470088

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136537077

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
248.1799

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026886

> <GENERIC_NAME>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))

$$$$