Mrv1572004261614372D          

 65 64  0  0  1  0            999 V2000
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    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7131   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -6.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8717   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6967   -7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -7.1743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -9.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   -9.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1434   -8.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038960

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11+,19-17+,22-21+,26-24+,32-30+,38-35+/t42-/m1/s1

> <INCHI_KEY>
DWRNCYXSJYUKED-HHDDMUHISA-N

> <FORMULA>
C43H76NO7P

> <MOLECULAR_WEIGHT>
750.055

> <EXACT_MASS>
749.535940789

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.50793122251582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(1E)-hexadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.27

> <JCHEM_LOGP>
11.701493705225515

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.86882188673061

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
224.53140000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(1E)-hexadec-1-en-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

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

$$$$