Mrv0541 02241201502D          

 10 10  0  0  1  0            999 V2000
    8.9332   -9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476   -9.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3621   -9.3703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3621   -8.5453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6476   -8.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476   -7.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9332   -8.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766   -8.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0766   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476  -10.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028364

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1

> <INCHI_KEY>
XXBSUZSONOQQGK-FLRLBIABSA-N

> <FORMULA>
C5H8O5

> <MOLECULAR_WEIGHT>
148.114

> <EXACT_MASS>
148.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.532979098654218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-3,4,5-trihydroxyoxan-2-one

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.114938244

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.26573815440348

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.630185047833567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5403563636526956

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
28.8163

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-xylonolactone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028364

> <GENERIC_NAME>
D-Xylono-1,5-lactone

$$$$