Mrv0541 02241201422D          

 33 32  0  0  1  0            999 V2000
   26.3986  -16.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7234  -17.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0483  -16.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0737  -17.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3730  -17.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1966  -18.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7489  -16.8592    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.3591  -16.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1387  -17.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4240  -16.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0992  -16.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7744  -16.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4496  -16.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3112  -18.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5116  -16.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9406  -16.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6551  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3696  -16.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0842  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5132  -16.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2278  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9422  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6568  -16.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3713  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0859  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8004  -16.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5149  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2295  -16.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9440  -17.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6585  -16.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6585  -16.0114    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  1  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>
BMDB0011508

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO7P/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/h6-7,9-10,12-13,22,25H,2-5,8,11,14-21,24H2,1H3,(H,27,28)/b7-6-,10-9-,13-12-/t22-/m1/s1

> <INCHI_KEY>
QULMFYLWLOKODU-CSLWLMPESA-N

> <FORMULA>
C23H42NO7P

> <MOLECULAR_WEIGHT>
475.5558

> <EXACT_MASS>
475.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.04816833713046

> <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)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.3332337864756663

> <ALOGPS_LOGS>
-5.09

> <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>
129.9643

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011508

> <GENERIC_NAME>
LysoPE(18:3(6Z,9Z,12Z)/0:0)

$$$$