Mrv0541 02251202422D          

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   19.7112    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026482

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76NO8P/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/h11-14,17-19,21,26,28,41H,3-10,15-16,20,22-25,27,29-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
KCJHLHNKOKSELI-VQJSHJPSSA-N

> <FORMULA>
C43H76NO8P

> <MOLECULAR_WEIGHT>
766.0392

> <EXACT_MASS>
765.530854925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
91.08625036314561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.77

> <JCHEM_LOGP>
11.308719065803421

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
224.1929

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026482

> <GENERIC_NAME>
PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))

$$$$