Mrv0541 02241201412D          

 35 34  0  0  1  0            999 V2000
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   25.7510   -7.3672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   27.1012   -7.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4007   -7.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2241   -8.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7763   -6.9775    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.3865   -6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1661   -7.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4514   -6.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1265   -6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8016   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4768   -6.9775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3387   -8.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6491   -8.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3636   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   -8.5593    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
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  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
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 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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 32 33  1  0  0  0  0
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 34  6  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011483

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,24,27H,2-5,8,11-23,26H2,1H3,(H,29,30)/b7-6-,10-9-/t24-/m1/s1

> <INCHI_KEY>
NHBRVTKHMMOYTG-XBJNFHHOSA-N

> <FORMULA>
C25H48NO7P

> <MOLECULAR_WEIGHT>
505.6249

> <EXACT_MASS>
505.316839407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.86348731215969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.584292801993678

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
138.04970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011483

> <GENERIC_NAME>
LysoPE(0:0/20:2(11Z,14Z))

$$$$