ChEBI
  Mrv1652305271900122D          

 15 14  0  0  1  0            999 V2000
    6.6533   -6.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6533   -7.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6533   -8.5862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6533   -9.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677   -9.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -6.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -6.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -7.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -7.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -8.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -8.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533   -6.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -6.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533   -5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -4.9006    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  1  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
  3 11  1  1  0  0  0
  1 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00657

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1

> <INCHI_KEY>
BJHIKXHVCXFQLS-UYFOZJQFSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29501651626974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-3.2670318919999994

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.602831772026633

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.481384767416438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745010563329766

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.56179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
keto-D-fructose

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00657

> <GENERIC_NAME>
D-Fructose

> <SYNONYMS>
Beta-d-arabino-hexulose; Beta-d-fructofuranose; Beta-d-fructose; Beta-delta-arabino-hexulose; Beta-delta-fructofuranose; Beta-delta-fructose; Beta-fruit sugar; Beta-levulose; D-(-)-Fructose; d-arabino-hexulose; D-Fru; delta-(-)-Fructose; delta-Fructose; FRU; Fructon; Fructose; fruit sugar; Hex-2-ulose; Laevulose; levulose

$$$$