Mrv0541 02231223552D          

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M  END
> <DATABASE_ID>
BMDB0009731

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C49H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,34,36,47H,3-5,7,9-11,13,15-17,19,21-27,29,31-33,35,37-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-,30-28-,36-34-/t47-/m1/s1

> <INCHI_KEY>
LCOHLLHCHKOAFN-VNJNDTHMSA-N

> <FORMULA>
C49H88NO8P

> <MOLECULAR_WEIGHT>
850.1987

> <EXACT_MASS>
849.624755309

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
104.50694993925691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.77

> <JCHEM_LOGP>
13.976131055803418

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
251.7989000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PPP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009731

> <GENERIC_NAME>
PE(24:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$