Mrv1572004261619302D          

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M  END
> <DATABASE_ID>
CHEM040132

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(CO\C([H])=C(/[H])CCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,31,34,38H,3-12,14,16-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b15-13+,34-31+/t38-/m1/s1

> <INCHI_KEY>
IMGJLLXZPUDFFN-CDLWVCMOSA-N

> <FORMULA>
C39H76NO7P

> <MOLECULAR_WEIGHT>
702.011

> <EXACT_MASS>
701.535940789

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.08899690338242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
11.370905673449899

> <ALOGPS_LOGS>
-6.95

> <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>
201.66100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PEP-16:0/18:1(11Z))

$$$$