Mrv0541 02241201502D          

 19 18  0  0  0  0            999 V2000
   10.4025   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8150   -4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8150   -3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6400   -3.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4025   -5.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6400   -2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8776   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901   -3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3526   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1151   -3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8150   -6.4071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005   -6.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5295   -5.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275   -7.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7650   -4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5900   -4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
  5  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
  6 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028372

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(=O)OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h2-9H2,1H3,(H2,14,15,16)

> <INCHI_KEY>
PQQGELFARUCGEM-UHFFFAOYSA-N

> <FORMULA>
C11H21O7P

> <MOLECULAR_WEIGHT>
296.254

> <EXACT_MASS>
296.102489538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.04223895260464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.7127222673333327

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21861561241517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885214774916149

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034611009881277

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
67.2555

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028372

> <GENERIC_NAME>
DHAP(8:0)

$$$$