Mrv0541 02241201432D          

 37 36  0  0  1  0            999 V2000
   23.3323  -16.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6572  -17.3753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9820  -16.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0074  -17.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3069  -17.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1304  -18.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6825  -16.9856    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.2927  -16.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0723  -17.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3576  -16.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0327  -16.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7078  -16.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3830  -16.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2449  -18.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7319  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4463  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8753  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7332  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4477  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1622  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8766  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5911  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3056  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0200  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7345  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4490  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1635  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8780  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5924  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5924  -16.1378    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  2  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 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>
BMDB0011521

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H54NO7P/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/h9-10,26,29H,2-8,11-25,28H2,1H3,(H,31,32)/b10-9-/t26-/m1/s1

> <INCHI_KEY>
XHNHVLOJRORARF-RASRKNKNSA-N

> <FORMULA>
C27H54NO7P

> <MOLECULAR_WEIGHT>
535.6939

> <EXACT_MASS>
535.363789599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.502356407991364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.835351759809

> <ALOGPS_LOGS>
-5.95

> <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>
146.13510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(13Z)-docos-13-enoyloxy]-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011521

> <GENERIC_NAME>
LysoPE(22:1(13Z)/0:0)

$$$$