Mrv0541 02231223082D          

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M  END
> <DATABASE_ID>
BMDB0009046

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16,45H,3-13,15,17-44,48H2,1-2H3,(H,51,52)/b16-14-/t45-/m1/s1

> <INCHI_KEY>
PWDLKFHJZSHBLM-BPBQBXHUSA-N

> <FORMULA>
C47H92NO8P

> <MOLECULAR_WEIGHT>
830.209

> <EXACT_MASS>
829.656055437

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
105.65476009659108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
14.534680352470092

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
238.1305

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(tetracosanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009046

> <GENERIC_NAME>
PE(18:1(11Z)/24:0)

$$$$