Mrv0541 02241201382D          

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M  END
> <DATABASE_ID>
FDB005556

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,16-14-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1

> <INCHI_KEY>
RDLRIZLZWSNORN-FSOAWXQVSA-N

> <FORMULA>
C43H74NO7P

> <MOLECULAR_WEIGHT>
748.0239

> <EXACT_MASS>
747.520290239

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
87.98994348783715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
11.339572050116605

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890407542

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
225.64800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005556

> <GENERIC_NAME>
Phosphatidylethanolamine

$$$$