Mrv0541 02231223222D          

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M  END
> <DATABASE_ID>
BMDB0009249

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,35,38,42H,3-17,19,21-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b20-18-,38-35-/t42-/m1/s1

> <INCHI_KEY>
KRZKEZVISPYOPJ-PFGXKIITSA-N

> <FORMULA>
C43H84NO7P

> <MOLECULAR_WEIGHT>
758.1033

> <EXACT_MASS>
757.598540559

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
95.89899934485825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(icosanoyloxy)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
13.149180331892147

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
220.06500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(icosanoyloxy)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009249

> <GENERIC_NAME>
PE(20:0/P-18:1(9Z))

$$$$