Mrv0541 02241201432D          

 35 34  0  0  1  0            999 V2000
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   19.8301  -16.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1548  -15.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1804  -16.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4797  -16.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3032  -16.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8555  -15.8180    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4657  -15.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2454  -16.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5307  -15.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2058  -15.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8811  -15.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5562  -15.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4178  -17.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891  -15.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037  -16.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181  -15.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327  -16.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472  -15.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617  -16.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9053  -15.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199  -15.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3344  -16.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0489  -15.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0507  -16.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651  -15.7953    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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
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 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
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 32 33  1  0  0  0  0
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 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011515

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)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/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1

> <INCHI_KEY>
YBDFPZJQBYCWBA-WMTBOZPISA-N

> <FORMULA>
C25H46NO7P

> <MOLECULAR_WEIGHT>
503.609

> <EXACT_MASS>
503.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.86977212544976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.222371116475667

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705214358733

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.869083755747281

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834522

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
139.16630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011515

> <GENERIC_NAME>
LysoPE(20:3(5Z,8Z,11Z)/0:0)

$$$$