Mrv1572004261619482D          

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M  END
> <DATABASE_ID>
CHEM040209

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b16-14+,19-17+,42-39+/t46-/m1/s1

> <INCHI_KEY>
KUJJOMSCJCRRTF-DCOXZEQBSA-N

> <FORMULA>
C47H90NO7P

> <MOLECULAR_WEIGHT>
812.211

> <EXACT_MASS>
811.64549124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
104.1763808879788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-2-[(15E)-tetracos-15-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.92

> <JCHEM_LOGP>
14.565533336783213

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
239.58560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-2-[(15E)-tetracos-15-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:1(11Z)/24:1(15Z))

$$$$