Mrv0541 02231223422D          

 52 51  0  0  1  0            999 V2000
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   22.2990   -2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0389   -3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7141   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3892   -3.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2511   -4.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1670   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7394   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4539   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1684   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8828   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5973   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0262   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4552   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  6  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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 45 46  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009547

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,39H,3-10,12,14-15,18-38,42H2,1-2H3,(H,45,46)/b13-11-,17-16-/t39-/m1/s1

> <INCHI_KEY>
XJLGATDALCZXFX-LSWZYRHBSA-N

> <FORMULA>
C41H78NO8P

> <MOLECULAR_WEIGHT>
744.0337

> <EXACT_MASS>
743.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
91.13505457102471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.83

> <JCHEM_LOGP>
11.50534670580342

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
211.64110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009547

> <GENERIC_NAME>
PE(22:2(13Z,16Z)/14:0)

$$$$