Mrv1572004261613362D          

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M  END
> <DATABASE_ID>
CHEM038670

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/b12-10+,13-11+,17-16+,20-19+/t37-/m1/s1

> <INCHI_KEY>
FLYPZXCWTTVHAK-MYZUOFTKSA-N

> <FORMULA>
C39H70NO8P

> <MOLECULAR_WEIGHT>
711.962

> <EXACT_MASS>
711.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.99818810992281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
9.892366062470089

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
204.6723000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(8Z,11Z,14Z)/14:1(9Z))

$$$$