Mrv1572004261614122D          

 70 69  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM038853

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,26,28,32,34,45H,3-5,7,9-11,13,15-16,21-25,27,29-31,33,35-44,48H2,1-2H3,(H,51,52)/b8-6+,14-12+,19-17+,20-18+,28-26+,34-32+/t45-/m1/s1

> <INCHI_KEY>
RJHUMESPRUYBRB-VODSHBADSA-N

> <FORMULA>
C47H82NO8P

> <MOLECULAR_WEIGHT>
820.146

> <EXACT_MASS>
819.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.08259832958868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(13E)-docos-13-enoyloxy]-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
12.725072069136754

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
243.71350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(13E)-docos-13-enoyloxy]-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$