Mrv1572004261619452D          

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M  END
> <DATABASE_ID>
CHEM040197

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,22,24,28,30,35,38,42H,3-13,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b16-14+,19-17+,24-22+,30-28+,38-35+/t42-/m1/s1

> <INCHI_KEY>
YJEWECCYVUBXCZ-UXTIEIHNSA-N

> <FORMULA>
C43H78NO7P

> <MOLECULAR_WEIGHT>
752.071

> <EXACT_MASS>
751.551590854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.44068001910361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.37

> <JCHEM_LOGP>
12.063415363449911

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890407542

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
223.41480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:1(11Z)/20:3(5Z,8Z,11Z))

$$$$