Mrv0541 02231222532D          

 50 49  0  0  1  0            999 V2000
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   21.3773   -5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0524   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6502   -5.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7936   -5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -5.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9370   -5.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9370   -4.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5895   -6.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3289   -7.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  2  6  1  6  0  0  0
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 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB026023

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1

> <INCHI_KEY>
LCJFVEQXGBUSEF-DIPNUNPCSA-N

> <FORMULA>
C39H78NO8P

> <MOLECULAR_WEIGHT>
720.0123

> <EXACT_MASS>
719.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.38473166993658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
11.340052689136753

> <ALOGPS_LOGS>
-7.00

> <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>
200.2059

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(icosanoyloxy)-3-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026023

> <GENERIC_NAME>
PE(14:0/20:0)

$$$$