Mrv0541 02251204092D          

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M  END
> <DATABASE_ID>
FDB026647

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)(COP(O)(=O)OCCN)OC(=O)CCCCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,41H,3-4,6,8-10,15-16,20,24-25,30-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
MBBQSNLOZALUSQ-VQJSHJPSSA-N

> <FORMULA>
C43H70NO8P

> <MOLECULAR_WEIGHT>
759.9916

> <EXACT_MASS>
759.483904733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.41961528072181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
10.222954095803422

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580518

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
227.54270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026647

> <GENERIC_NAME>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z))

$$$$