Mrv0541 02251200172D          

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M  END
> <DATABASE_ID>
FDB026393

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,30,41H,3-4,9-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
OTNVNCFIFZWXQW-VQJSHJPSSA-N

> <FORMULA>
C43H68NO8P

> <MOLECULAR_WEIGHT>
757.9757

> <EXACT_MASS>
757.468254669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
87.35112754751711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(icosa-5,8,11,14,17-pentaenoyloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
9.861032439136755

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136579843

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
228.65930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(icosa-5,8,11,14,17-pentaenoyloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026393

> <GENERIC_NAME>
PE(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$