Mrv1572004261614312D          

 64 63  0  0  1  0            999 V2000
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    9.8263   -4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2112   -6.1918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM038933

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,27,29,39H,3-9,14-15,18,21,23,25-26,28,30-38,42H2,1-2H3,(H,45,46)/b12-10+,13-11+,17-16+,20-19+,24-22+,29-27+/t39-/m1/s1

> <INCHI_KEY>
UVKOZMOGYKGBPA-ZRLDMZFFSA-N

> <FORMULA>
C41H70NO8P

> <MOLECULAR_WEIGHT>
735.984

> <EXACT_MASS>
735.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
86.01528868543421

> <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-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
10.057660079136754

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136539155

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
216.10750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z))

$$$$