Mrv1572004261612462D          

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M  END
> <DATABASE_ID>
CHEM038411

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,39H,3-10,12,15,18,20-38,42H2,1-2H3,(H,45,46)/b13-11+,16-14+,19-17+/t39-/m1/s1

> <INCHI_KEY>
ADKNUXINKGBJMY-FJRFPPKOSA-N

> <FORMULA>
C41H76NO8P

> <MOLECULAR_WEIGHT>
742.032

> <EXACT_MASS>
741.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.01182469907158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.71

> <JCHEM_LOGP>
11.143425049136754

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
212.75770000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:2(9Z,12Z)/18:1(11Z))

$$$$