Mrv0541 02241201202D          

 28 27  0  0  0  0            999 V2000
   20.2370   -6.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5227   -7.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080   -6.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9461   -7.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0931   -7.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5231   -7.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6212   -6.6815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2315   -6.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0110   -7.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2963   -6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -7.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -6.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -7.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -7.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -6.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -7.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440   -6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587   -7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730   -6.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3877   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   -6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055   -7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5204   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2351   -7.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494   -6.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641   -7.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3784   -6.6606    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  2  0  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
 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
 16 15  1  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
  5 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011142

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h2-20H2,1H3,(H2,23,24,25)

> <INCHI_KEY>
DSLZSTBYLRGPIK-UHFFFAOYSA-N

> <FORMULA>
C21H43O6P

> <MOLECULAR_WEIGHT>
422.5363

> <EXACT_MASS>
422.27972562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.651706797317175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(octadecyloxy)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
6.539204513333333

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.219846823024005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.189755239189492

> <JCHEM_PKA_STRONGEST_BASIC>
-4.175545456923896

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
113.51089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(octadecyloxy)-2-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011142

> <GENERIC_NAME>
DHAP(18:0e)

$$$$