Mrv1652304202021112D          

 30 29  0  0  1  0            999 V2000
   21.5537   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8786   -6.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2035   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2288   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3518   -7.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9039   -6.0969    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5142   -5.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2937   -6.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5790   -5.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2541   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9292   -5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6044   -6.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4663   -7.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8113   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0943   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3772   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6601   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2261   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5090   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9352   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -6.0787    0.0000 C   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  2  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  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  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
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011152

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)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-NUTQULCTSA-N

> <FORMULA>
C21H44NO6P

> <MOLECULAR_WEIGHT>
437.5509

> <EXACT_MASS>
437.290624657

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64536480940502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z)-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>
111.24

> <JCHEM_REFRACTIVITY>
117.75099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011152

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

$$$$