Mrv1572004261613432D          

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M  END
> <DATABASE_ID>
CHEM038706

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,25,27,39H,3-10,12,15,19,21,23-24,26,28-38,42H2,1-2H3,(H,45,46)/b13-11+,16-14+,18-17+,22-20+,27-25+/t39-/m1/s1

> <INCHI_KEY>
KRIQKSFNIOZHLE-SZSIPVJCSA-N

> <FORMULA>
C41H72NO8P

> <MOLECULAR_WEIGHT>
738.0

> <EXACT_MASS>
737.49955528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.68415587977665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
10.41958173580342

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
214.99090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))

$$$$