Mrv0541 02241200512D          

 22 22  0  0  1  0            999 V2000
   18.8070   -8.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -8.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070  -10.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -9.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   -9.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   -7.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9504   -8.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0924   -7.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070   -9.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0924   -9.5522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5215   -9.5522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0924   -8.7271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5215   -8.7271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2359   -8.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -5.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -4.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 12  2  1  6  0  0  0
  2 19  1  0  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027499

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
ASFORWUCPCKFPY-BYNIDDHOSA-N

> <FORMULA>
C14H24O8

> <MOLECULAR_WEIGHT>
320.3356

> <EXACT_MASS>
320.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74929113511256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.7522399023333329

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212698026991951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3292126969599787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686898591375825

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
72.5742

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoylglucuronide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027499

> <GENERIC_NAME>
Octanoylglucuronide

$$$$