Mrv1572004261614472D          

 72 71  0  0  1  0            999 V2000
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   13.3322   -6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1927   -5.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3348   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM039010

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H80NO8P/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/h5,7,11,13,17-20,22,24,27,29,33,35,45H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-44,48H2,1-2H3,(H,51,52)/b7-5+,13-11+,19-17+,20-18+,24-22+,29-27+,35-33+/t45-/m1/s1

> <INCHI_KEY>
XDKADINFYVJPIG-YYYDGIQHSA-N

> <FORMULA>
C47H80NO8P

> <MOLECULAR_WEIGHT>
818.13

> <EXACT_MASS>
817.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.01093467307382

> <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,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11E)-icos-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
12.36315041247009

> <ALOGPS_LOGS>
-7.17

> <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>
244.83010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11E)-icos-11-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))

$$$$