Mrv0541 02241201422D          

 33 32  0  0  1  0            999 V2000
   26.2415  -17.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5663  -17.4945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8911  -17.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9166  -17.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2159  -17.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0394  -18.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5918  -17.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2019  -16.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9816  -17.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2669  -16.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9421  -17.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6172  -16.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2925  -17.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1540  -18.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0689  -17.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7835  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4979  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2125  -17.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9270  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6416  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561  -17.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4997  -17.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2141  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9288  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6432  -17.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3578  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0723  -17.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7869  -17.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5014  -17.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5014  -16.2569    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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011510

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-/t22-/m1/s1

> <INCHI_KEY>
WPGYUFCFBKWCSL-JVBHARQXSA-N

> <FORMULA>
C23H40NO7P

> <MOLECULAR_WEIGHT>
473.54

> <EXACT_MASS>
473.254239151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.695513397148915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
2.971312129808998

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215897843

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474245

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
131.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011510

> <GENERIC_NAME>
LysoPE(18:4(6Z,9Z,12Z,15Z)/0:0)

$$$$