Mrv1572004261612262D          

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M  END
> <DATABASE_ID>
CHEM038305

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16-18,31,34,38H,3-13,15,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14+,18-17+,34-31+/t38-/m1/s1

> <INCHI_KEY>
KVMOASQARMCFEX-ZLJQTKAFSA-N

> <FORMULA>
C39H74NO7P

> <MOLECULAR_WEIGHT>
699.995

> <EXACT_MASS>
699.520290725

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.37071155479403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
11.0089840152255

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
202.77760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(16:1(9Z)/P-18:1(9Z))

$$$$