Mrv0541 08141218052D          

 30 29  0  0  0  0            999 V2000
    7.2430    5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4196    5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0820    4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9210    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781    4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405    4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7600    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1796    4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5200    2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8576    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3561    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9366    4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2771    3.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2078    5.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0313    5.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9464    2.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9298    4.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1005    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7757    4.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5991    3.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4381    3.5261    0.0000 P   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  2  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001551

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)

> <INCHI_KEY>
CKPBBEOJHAPPBT-UHFFFAOYSA-N

> <FORMULA>
C21H44NO7P

> <MOLECULAR_WEIGHT>
453.5503

> <EXACT_MASS>
453.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.38324720731578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[2-(hexadecanoyloxy)-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.5298614553270102

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388973

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
117.41249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-(hexadecanoyloxy)-3-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21142

> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:0)

$$$$