Mrv0541 02241201432D          

 35 34  0  0  1  0            999 V2000
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   21.5097  -17.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8345  -16.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8600  -17.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1593  -17.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9828  -18.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5352  -16.9574    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1453  -16.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250  -17.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2103  -16.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8855  -16.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5606  -16.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2359  -16.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0974  -18.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687  -16.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833  -17.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977  -16.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123  -17.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269  -16.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413  -17.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2995  -17.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4447  -16.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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  7  4  1  0  0  0  0
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 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011516

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-/t24-/m1/s1

> <INCHI_KEY>
RNWSKZCVPICGIX-XQCPFYKGSA-N

> <FORMULA>
C25H46NO7P

> <MOLECULAR_WEIGHT>
503.609

> <EXACT_MASS>
503.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.499250719034514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.222371116475667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
139.16630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011516

> <GENERIC_NAME>
LysoPE(20:3(8Z,11Z,14Z)/0:0)

$$$$