Mrv0541 02241201222D          

 34 33  0  0  1  0            999 V2000
   22.4377   -8.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4766   -8.7409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5154   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4377   -7.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5542   -8.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7265   -9.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2318   -9.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5529   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2674   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9818   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4108   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1252   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -7.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0107   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4397   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1541  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5831  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -11.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7219   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4364   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1508   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8653   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2943   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -5.8386    0.0000 O   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
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  6  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  4  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003135

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3

> <INCHI_KEY>
VLPFTAMPNXLGLX-UHFFFAOYSA-N

> <FORMULA>
C27H50O6

> <MOLECULAR_WEIGHT>
470.6823

> <EXACT_MASS>
470.360739332

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30569210012703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(octanoyloxy)propan-2-yl octanoate

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
8.254499724333332

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853666

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
130.8663

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Rato

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003135

> <GENERIC_NAME>
Glycerol trioctanoate

$$$$