Mrv1572004261614302D          

 65 64  0  0  1  0            999 V2000
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   24.3809   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1894   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2374   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5230   -2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8085   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2374   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -6.6513    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677   -7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111   -7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677   -6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 65  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038930

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)O\C([H])=C(/[H])CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11+,19-17+,23-22+,28-26+,40-37+/t44-/m1/s1

> <INCHI_KEY>
OJCHOVMLEHFBOD-UOWBMWECSA-N

> <FORMULA>
C45H82NO7P

> <MOLECULAR_WEIGHT>
780.125

> <EXACT_MASS>
779.582890982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.55824186493847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.67

> <JCHEM_LOGP>
12.952552691892157

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
232.61680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z))

$$$$