Mrv1652303201821122D          

 35 34  0  0  1  0            999 V2000
   18.3996  -13.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7246  -13.9577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0495  -13.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0748  -13.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3745  -13.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1978  -14.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7497  -13.5680    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.3600  -12.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1395  -14.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4248  -13.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0999  -13.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7749  -13.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4501  -13.5680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3123  -14.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8015  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9448  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3735  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0879  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5168  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9456  -13.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6600  -13.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6600  -12.7203    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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011511

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1

> <INCHI_KEY>
HEQMDGOBDIGJOC-XMMPIXPASA-N

> <FORMULA>
C25H52NO7P

> <MOLECULAR_WEIGHT>
509.6566

> <EXACT_MASS>
509.348139535

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.79075287729078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.308136086475666

> <ALOGPS_LOGS>
-5.72

> <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>
135.81650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-hydroxy-3-(icosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011511

> <GENERIC_NAME>
LysoPE(20:0/0:0)

$$$$