Mrv0541 02231223222D          

 50 49  0  0  1  0            999 V2000
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   24.4741   -4.9609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.4994   -4.5712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.1097   -3.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1746   -4.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8496   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5248   -4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0619   -5.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5488   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4067   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1212   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5502   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2646   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9791   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6936   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1225   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8370   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6949   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009250

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h16-17,37H,3-15,18-36,40H2,1-2H3,(H,43,44)/b17-16-/t37-/m1/s1

> <INCHI_KEY>
MUMLMELRPRIEEL-OBYUZFALSA-N

> <FORMULA>
C39H76NO8P

> <MOLECULAR_WEIGHT>
717.9964

> <EXACT_MASS>
717.530854925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
88.11326243683011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.43

> <JCHEM_LOGP>
10.978131032470086

> <ALOGPS_LOGS>
-7.02

> <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>
201.32250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009250

> <GENERIC_NAME>
PE(20:1(11Z)/14:0)

$$$$