Mrv1572004261619542D          

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M  END
> <DATABASE_ID>
CHEM040236

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5+,13-11+,19-17+,20-18+,23-22+,28-26+,34-32+,40-37+/t44-/m1/s1

> <INCHI_KEY>
UKPNUUDYLNCIOE-JNKDNMKXSA-N

> <FORMULA>
C45H76NO7P

> <MOLECULAR_WEIGHT>
774.077

> <EXACT_MASS>
773.535940789

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.94425713872894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
11.866787723449944

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005889911472

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
235.96660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$