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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:31:50 UTC
Update Date2021-09-24 09:31:50 UTC
HMDB IDHMDB0304405
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-rhamnofuranose
DescriptionL-rhamnofuranose is a member of the class of compounds known as pentoses. Pentoses are monosaccharides in which the carbohydrate moiety contains five carbon atoms. L-rhamnofuranose is soluble (in water) and a very weakly acidic compound (based on its pKa). L-rhamnofuranose can be found in a number of food items such as guava, babassu palm, wild celery, and red beetroot, which makes L-rhamnofuranose a potential biomarker for the consumption of these food products.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC6H12O5
Average Molecular Weight164.157
Monoisotopic Molecular Weight164.068473486
IUPAC Name(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
Traditional NameL-rhamnofuranose
CAS Registry NumberNot Available
SMILES
[H][C@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](C)O
InChI Identifier
InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1
InChI KeyAFNUZVCFKQUDBJ-ZZWDRFIYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.3ALOGPS
logP-1.9ChemAxon
logS0.7ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.38 m³·mol⁻¹ChemAxon
Polarizability15.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+137.99532859911
AllCCS[M+H-H2O]+133.69732859911
AllCCS[M+Na]+143.15432859911
AllCCS[M+NH4]+141.99932859911
AllCCS[M-H]-129.4732859911
AllCCS[M+Na-2H]-130.84732859911
AllCCS[M+HCOO]-132.42332859911
DeepCCS[M+H]+137.0230932474
DeepCCS[M-H]-134.65330932474
DeepCCS[M-2H]-168.77530932474
DeepCCS[M+Na]+143.08130932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-rhamnofuranose GC-MS (TMS_4_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 10V, Negative-QTOFsplash10-03di-1900000000-538169acf1880af031c32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 20V, Negative-QTOFsplash10-01ot-0900000000-6ee369f01f49a5086c652019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 40V, Negative-QTOFsplash10-0a4i-9200000000-69d20f106b56f04409292019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 10V, Negative-QTOFsplash10-03di-1900000000-442e5493547c699c358d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 20V, Negative-QTOFsplash10-0002-9100000000-b646631e11abbabfdc972021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 40V, Negative-QTOFsplash10-0006-9000000000-aa444cc91d04c48cc0bd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 10V, Positive-QTOFsplash10-014j-1900000000-70ad3bb9d6d8790c9be82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 20V, Positive-QTOFsplash10-00kb-2900000000-e9bc3816066d67d59fbe2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 40V, Positive-QTOFsplash10-0a4u-9000000000-ea6bc7f01b00455d56572019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 10V, Positive-QTOFsplash10-002b-1900000000-4a55084cdee5cb4bc89d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 20V, Positive-QTOFsplash10-05mw-9300000000-4492772ac1945674997a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-rhamnofuranose 40V, Positive-QTOFsplash10-052e-9000000000-aa2a6b929912f75622e22021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030972
KNApSAcK IDNot Available
Chemspider ID10128112
KEGG Compound IDC02431
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16935
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available