Mrv0541 02231223422D          

 53 52  0  0  1  0            999 V2000
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   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
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    4.3091   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
   15.7407   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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M  END
> <DATABASE_ID>
BMDB0009549

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,40H,3-10,12,14-16,19-39,43H2,1-2H3,(H,46,47)/b13-11-,18-17-/t40-/m1/s1

> <INCHI_KEY>
KXVQBSORIXQSRP-UQZFHPPLSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.0603

> <EXACT_MASS>
757.562155053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
93.20063309203859

> <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-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.04

> <JCHEM_LOGP>
11.94991537080342

> <ALOGPS_LOGS>
-7.13

> <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>
216.24210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009549

> <GENERIC_NAME>
PE(22:2(13Z,16Z)/15:0)

$$$$