Mrv0541 02241200322D          

 11 10  0  0  1  0            999 V2000
   17.3743   -6.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6598   -8.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8033   -7.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454   -6.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164   -7.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3743   -7.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6598   -7.6454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0889   -7.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0889   -8.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454   -7.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -7.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027362

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m0/s1

> <INCHI_KEY>
QZNPNKJXABGCRC-OTWZMJIISA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.423736237215246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.2201219253333333

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868998423237063

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.471629095473586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0542936306726167

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
36.0181

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-rhamnulose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027362

> <GENERIC_NAME>
L-Rhamnulose

$$$$