Mrv0541 02231223012D          

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   18.5699   -7.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7727   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2016   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6306   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0008950

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31-/t38-/m1/s1

> <INCHI_KEY>
VKEDFSQYSFZDEH-WBXWDXDJSA-N

> <FORMULA>
C39H78NO7P

> <MOLECULAR_WEIGHT>
704.0129

> <EXACT_MASS>
703.551590367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.0822507056856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
11.732827328558812

> <ALOGPS_LOGS>
-7.02

> <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>
200.5444

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(hexadecanoyloxy)-2-[(1Z)-octadec-1-en-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008950

> <GENERIC_NAME>
PE(16:0/P-18:0)

$$$$