Mrv0541 02241201432D          

 37 36  0  0  1  0            999 V2000
   25.6619  -16.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9868  -16.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3115  -16.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3371  -16.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6364  -16.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4599  -17.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0122  -16.0931    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6224  -15.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4020  -16.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6874  -15.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3625  -16.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0377  -15.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7129  -16.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5745  -17.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0603  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7748  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6329  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3475  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0620  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7766  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4911  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2056  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9201  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6347  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3491  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0637  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7782  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4928  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2074  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9218  -16.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9218  -15.2452    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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011523

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,12-13,15-16,26,29H,2-5,8,11,14,17-25,28H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-/t26-/m1/s1

> <INCHI_KEY>
NJHKGJJIKOCCMZ-YMIVKDKMSA-N

> <FORMULA>
C27H48NO7P

> <MOLECULAR_WEIGHT>
529.6463

> <EXACT_MASS>
529.316839407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.23625372383905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
4.7495867898089985

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902842

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
149.48490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011523

> <GENERIC_NAME>
LysoPE(22:4(7Z,10Z,13Z,16Z)/0:0)

$$$$