Mrv0541 02241201422D          

 29 28  0  0  1  0            999 V2000
   21.5447  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8696  -16.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1945  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2199  -16.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194  -16.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3428  -17.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8949  -16.5829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5052  -15.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2847  -17.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5701  -16.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2452  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9203  -16.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5955  -16.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4574  -17.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9456  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0891  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2325  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9470  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6614  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3759  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8049  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8049  -15.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  5  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011501

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h5-6,18,21H,2-4,7-17,20H2,1H3,(H,23,24)/b6-5-/t18-/m1/s1

> <INCHI_KEY>
ADNZOMZMSANELY-OOFWQKGWSA-N

> <FORMULA>
C19H38NO7P

> <MOLECULAR_WEIGHT>
423.4813

> <EXACT_MASS>
423.238589087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52839069729498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.2788024398089988

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
109.32709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011501

> <GENERIC_NAME>
LysoPE(14:1(9Z)/0:0)

$$$$