Mrv1572004261612142D          

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M  END
> <DATABASE_ID>
CHEM038225

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,38H,3-4,6,8-10,12,14-16,19,22-37,41H2,1-2H3,(H,44,45)/b7-5+,13-11+,18-17+,21-20+/t38-/m1/s1

> <INCHI_KEY>
PNJZUQDFCCAMNB-SXMGTXSNSA-N

> <FORMULA>
C40H72NO8P

> <MOLECULAR_WEIGHT>
725.989

> <EXACT_MASS>
725.49955528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.06477233301771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
10.336934727470092

> <ALOGPS_LOGS>
-6.95

> <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>
209.27330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(15:0/20:4(8Z,11Z,14Z,17Z))

$$$$