Mrv1572004261619022D          

 32 31  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1269    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    3.8743    0.0000 H   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 15  2  0  0  0  0
 18 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  6  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  1  0  0  0  0
 31 17  1  0  0  0  0
 21 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039982

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCC)=C(\[H])OC[C@@]([H])(O)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+/t21-/m1/s1

> <INCHI_KEY>
QYTPGOPLNFESQC-RLHAVTDZSA-N

> <FORMULA>
C21H44NO6P

> <MOLECULAR_WEIGHT>
437.558

> <EXACT_MASS>
437.290625139

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.615801318185504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.922636067612286

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.662854416437519

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690840302483096

> <JCHEM_PKA_STRONGEST_BASIC>
9.999834950611536

> <JCHEM_POLAR_SURFACE_AREA>
111.24000000000002

> <JCHEM_REFRACTIVITY>
117.75099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-16:0e/0:0)

$$$$