Mrv1572004261619582D          

 47 46  0  0  1  0            999 V2000
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   -2.8875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2355   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 23 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040263

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h6-7,9-10,12-13,15-16,18-19,26,29H,2-5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b7-6+,10-9+,13-12+,16-15+,19-18+/t26-/m1/s1

> <INCHI_KEY>
ZMHRXVSSWJALGN-MGTLWCMASA-N

> <FORMULA>
C27H46NO7P

> <MOLECULAR_WEIGHT>
527.639

> <EXACT_MASS>
527.301189823

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.422696857929196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.38766516199368

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269428761666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048675677842

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895732429

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
150.60150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$