Mrv1572004261612092D          

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M  END
> <DATABASE_ID>
CHEM038193

> <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)CCCCCCC\C([H])=C(/[H])CCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C39H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,37H,3-4,6,8-9,14-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/b7-5-,12-10+,13-11+,17-16+,20-19+,26-24+/t37-/m1/s1

> <INCHI_KEY>
AWTJQBOUKQEACS-GNARLSDBSA-N

> <FORMULA>
C39H66NO8P

> <MOLECULAR_WEIGHT>
707.93

> <EXACT_MASS>
707.452605087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.32055087357524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
9.168522749136756

> <ALOGPS_LOGS>
-6.72

> <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>
206.90550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$