Mrv0541 02231223052D          

 54 53  0  0  1  0            999 V2000
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   20.6826   -5.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0328   -5.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5699   -6.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7726   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9174   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -4.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009000

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,41H,3-10,12,14-16,18,20-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-/t41-/m1/s1

> <INCHI_KEY>
WYDGEVICLIVPEG-JMMITYAOSA-N

> <FORMULA>
C43H82NO8P

> <MOLECULAR_WEIGHT>
772.0868

> <EXACT_MASS>
771.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
94.63913691789449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
12.39448403580342

> <ALOGPS_LOGS>
-7.17

> <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>
220.84310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009000

> <GENERIC_NAME>
PE(18:0/20:2(11Z,14Z))

$$$$