Mrv0541 02241201412D          

 35 34  0  0  1  0            999 V2000
   24.6796   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046   -6.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3293   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3549   -6.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6542   -6.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4776   -7.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0300   -6.2021    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6402   -5.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4199   -6.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7052   -5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3803   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0555   -5.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7307   -6.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5923   -7.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   -7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9016   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6162   -7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3306   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0452   -7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1889   -7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3324   -7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0469   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7614   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4760   -7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1905   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9051   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6196   -7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3341   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0486   -7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7632   -7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7632   -8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  6  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011487

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H44NO7P/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/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1

> <INCHI_KEY>
YWOCITMXHHTBAW-XSQXPFHXSA-N

> <FORMULA>
C25H44NO7P

> <MOLECULAR_WEIGHT>
501.5931

> <EXACT_MASS>
501.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.93173101090606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
3.860449488660343

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269650846747

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868804867617377

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738278

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
140.28290000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011487

> <GENERIC_NAME>
LysoPE(0:0/20:4(5Z,8Z,11Z,14Z))

$$$$