Mrv0541 02231223132D          

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   23.3638   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7141   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4539   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1684   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8828   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5973   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0263   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7408   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4552   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6747   -4.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 10  7  1  0  0  0  0
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  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009114

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)45-36-38(37-47-48(42,43)46-35-33-40)44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,34-31-/t38-/m1/s1

> <INCHI_KEY>
RWZCDKOWUAMDMA-CCJYEBHUSA-N

> <FORMULA>
C39H74NO7P

> <MOLECULAR_WEIGHT>
699.9811

> <EXACT_MASS>
699.520290239

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.1107657739025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.99

> <JCHEM_LOGP>
11.0089840152255

> <ALOGPS_LOGS>
-6.90

> <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>
202.7776

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009114

> <GENERIC_NAME>
PE(18:2(9Z,12Z)/P-16:0)

$$$$