Mrv0541 02251205012D          

 54 53  0  0  1  0            999 V2000
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   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6137   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026071

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,41H,3-9,11,13-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
IPBXKYJWPCRPLD-VQJSHJPSSA-N

> <FORMULA>
C43H84NO8P

> <MOLECULAR_WEIGHT>
774.1027

> <EXACT_MASS>
773.593455181

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
97.38399460477038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(tetracosanoyloxy)-3-(tetradec-9-enoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
12.756405692470087

> <ALOGPS_LOGS>
-7.20

> <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>
134.38

> <JCHEM_REFRACTIVITY>
219.72650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(tetracosanoyloxy)-3-(tetradec-9-enoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$