Mrv0541 05061310232D          

 20 21  0  0  0  0            999 V2000
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    1.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    0.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    1.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  3  1  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017676

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O8/c1-5(14)11-6(2-3-18-11)19-12-10(17)9(16)8(15)7(4-13)20-12/h2-3,7-10,12-13,15-17H,4H2,1H3

> <INCHI_KEY>
RRYYNIJTMYUJDC-UHFFFAOYSA-N

> <FORMULA>
C12H16O8

> <MOLECULAR_WEIGHT>
288.2506

> <EXACT_MASS>
288.084517488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.884500177916397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethan-1-one

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.980493436333333

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.142785820146315

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193515049130587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549921284

> <JCHEM_POLAR_SURFACE_AREA>
129.59

> <JCHEM_REFRACTIVITY>
62.977

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017676

> <GENERIC_NAME>
Glucosylisomaltol

$$$$