Record Information
Version1.0
Creation Date2016-05-25 02:53:16 UTC
Update Date2016-10-28 10:02:28 UTC
Accession NumberCHEM021046
Identification
Common NameFructose
ClassSmall Molecule
DescriptionA fructopyranose having D-configuration.
Contaminant Sources
  • Cosmetic Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
[14C]-FructoseChEMBL
Ern brand OF fructoseMeSH
Fresenius kabi brand OF fructoseMeSH
Grifols brand OF fructoseMeSH
LevulosaMeSH
Levulosa grifolsMeSH
Levulosa ifeMeSH
Levulosa meinMeSH
levulosado VituliaMeSH
Apir levulosaMeSH
Baxter brand OF fructoseMeSH
Fleboplast levulosaMeSH
Levulosa braunMeSH
Levulosa ibysMeSH
Levulosa, fleboplastMeSH
levulosado Bieffe meditMeSH
Plast apyr levulosa meinMeSH
Bieffe brand OF fructoseMeSH
FructoseMeSH
Levulosa baxterMeSH
levulosado BraunMeSH
Braun brand OF fructoseMeSH
instituto farmacologico Brand OF fructoseMeSH
Levulosa, apirMeSH
LevuloseMeSH
Chemical FormulaC6H12O6
Average Molecular Mass180.156 g/mol
Monoisotopic Mass180.063 g/mol
CAS Registry NumberNot Available
IUPAC Name(3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional NameD-fructopyranose
SMILES[H][C@@]1(O)COC(O)(CO)[C@@]([H])(O)[C@]1([H])O
InChI IdentifierInChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
InChI KeyLKDRXBCSQODPBY-VRPWFDPXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1190 g/LALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS0.82ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.36 m³·mol⁻¹ChemAxon
Polarizability16.05 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-0690100000-3d85356c7aaec5f39901Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-014i-0591100000-b95aa2ff3fc35cb80ebeSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0uxr-0390100000-92bb2d1839d0cadc45abSpectrum
GC-MSGC-MS Spectrum - GC-MS (5 TMS)splash10-0udr-0190300000-e766332a7574c0d16af1Spectrum
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 5 TMS)splash10-0uxr-0952000000-b9f017b81397af01635bSpectrum
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 5 TMS)splash10-0gb9-1962000000-ab2cc4825c65f6b376eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-014681a0ceccca243630Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-2900000000-fdd4f1c2b01b7cd4a621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c30-9200000000-a3afc1e71049f23145b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fu-9700000000-86b1b9f75df959e2158fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024i-9800000000-1acd95dd1e6f8744308fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-545f59c3707e4298b57cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID37714
PubChem Compound ID2723872
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19136981
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=9506998