Mrv0541 02231222542D          

 50 49  0  0  1  0            999 V2000
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   18.7089   -5.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.4094   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0845   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7596   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3573   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5007   -5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2152   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9297   -5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -4.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2967   -6.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3215   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -7.1057    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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  2  6  1  6  0  0  0
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 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0008840

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,24,26,37H,3-4,6,8-10,12,14-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,17-16-,20-19-,26-24-/t37-/m1/s1

> <INCHI_KEY>
WXAADESEYPIPOB-GLRKTWBISA-N

> <FORMULA>
C39H68NO8P

> <MOLECULAR_WEIGHT>
709.9329

> <EXACT_MASS>
709.468254669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
83.27219257454887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
9.530444405803422

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
205.78890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PPP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008840

> <GENERIC_NAME>
PE(14:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$