Mrv0541 02231223062D          

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M  END
> <DATABASE_ID>
BMDB0009021

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/b15-13-/t36-/m1/s1

> <INCHI_KEY>
DFMWBYDYXGYKTJ-MRDDHZETSA-N

> <FORMULA>
C38H74NO8P

> <MOLECULAR_WEIGHT>
703.9698

> <EXACT_MASS>
703.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.19201962628006

> <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-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
10.533562367470084

> <ALOGPS_LOGS>
-6.93

> <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>
196.72150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009021

> <GENERIC_NAME>
PE(18:1(11Z)/15:0)

$$$$