Mrv1572004261612122D          

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M  END
> <DATABASE_ID>
CHEM038215

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-35,39H2,1-2H3,(H,42,43)/b13-11+,18-17+/t36-/m1/s1

> <INCHI_KEY>
QAXAIGXHZKFJPP-KYTOASSCSA-N

> <FORMULA>
C38H72NO8P

> <MOLECULAR_WEIGHT>
701.967

> <EXACT_MASS>
701.49955528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.26813860492203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
10.171640710803421

> <ALOGPS_LOGS>
-6.90

> <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>
197.83810000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(15:0/18:2(9Z,12Z))

$$$$