Mrv0541 02241201412D          

 35 34  0  0  1  0            999 V2000
   26.2787   -8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6036   -8.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9285   -8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9539   -8.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2534   -8.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0768   -9.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6289   -8.4507    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2392   -7.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0187   -9.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3041   -8.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9792   -8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6543   -8.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3294   -8.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1914   -9.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3623  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6479   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9334  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2189   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5044  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7899   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0755  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3610   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6465  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9321   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2175  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5031  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7886   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0741  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3597  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9307  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2163  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7873  -10.0325    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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  9  7  1  0  0  0  0
 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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
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 29 28  2  0  0  0  0
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 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 15 35  2  0  0  0  0
 15  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011484

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC

> <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)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-/t24-/m1/s1

> <INCHI_KEY>
OQKGGFIWKFEWBV-WCABUCBOSA-N

> <FORMULA>
C25H46NO7P

> <MOLECULAR_WEIGHT>
503.609

> <EXACT_MASS>
503.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.58901724725499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.222371145327012

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
139.16630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011484

> <GENERIC_NAME>
LysoPE(0:0/20:3(11Z,14Z,17Z))

$$$$