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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:13:26 UTC
Update Date2022-09-22 18:34:46 UTC
HMDB IDHMDB0341292
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-Gentiobiose
Descriptionbeta-D-Glcp-(1->6)-beta-D-Glcp, also known as b-D-GLC-(1->6)-b-D-GLC or beta-gentiobiose, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. beta-D-Glcp-(1->6)-beta-D-Glcp is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
6-O-beta-D-Glucopyranosyl-beta-D-glucopyranoseChEBI
beta-D-GLC-(1->6)-beta-D-GLCChEBI
beta-D-Glucosyl-(1->6)-beta-D-glucoseChEBI
beta-GentiobioseChEBI
GLCB1-6GLCBChEBI
Glcbeta1-6glcbetaChEBI
6-O-b-D-Glucopyranosyl-b-D-glucopyranoseGenerator
6-O-Β-D-glucopyranosyl-β-D-glucopyranoseGenerator
b-D-GLC-(1->6)-b-D-GLCGenerator
Β-D-GLC-(1->6)-β-D-GLCGenerator
b-D-Glucosyl-(1->6)-b-D-glucoseGenerator
Β-D-glucosyl-(1->6)-β-D-glucoseGenerator
b-GentiobioseGenerator
Β-gentiobioseGenerator
b-D-GLCP-(1->6)-b-D-GLCPGenerator
Β-D-GLCP-(1->6)-β-D-GLCPGenerator
AmygdaloseMeSH
D-GentiobioseMeSH
6-O-beta-D-Glucopyranosyl-D-glucosePhytoBank
6-O-β-D-Glucopyranosyl-D-glucosePhytoBank
6-(beta-D-Glucosido)-D-glucosePhytoBank
6-(β-D-Glucosido)-D-glucosePhytoBank
6-O-beta-D-glucopyranosyl-D-glucopyranosePhytoBank
6-O-β-D-glucopyranosyl-D-glucopyranosePhytoBank
beta-D-Glc-(1->6)-D-GlcPhytoBank
β-D-Glc-(1→6)-D-GlcPhytoBank
beta-D-Glcp-(1->6)-D-GlcpPhytoBank
β-D-Glcp-(1→6)-D-GlcpPhytoBank
beta-D-glucopyranosyl-(1->6)-D-glucosePhytoBank
β-D-glucopyranosyl-(1→6)-D-glucosePhytoBank
beta-D-glucosyl-(1->6)-D-glucosePhytoBank
β-D-glucosyl-(1→6)-D-glucosePhytoBank
D-Glc(beta1->6)D-GlcPhytoBank
D-Glc(β1→6)D-GlcPhytoBank
beta-D-Glc-(1→6)-D-GlcPhytoBank
beta-D-Glcp-(1→6)-D-GlcpPhytoBank
beta-D-glucopyranosyl-(1→6)-D-glucosePhytoBank
beta-D-glucosyl-(1→6)-D-glucosePhytoBank
D-Glc(beta1→6)D-GlcPhytoBank
Chemical FormulaC12H22O11
Average Molecular Weight342.297
Monoisotopic Molecular Weight342.116211528
IUPAC Name(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Traditional Namegentiobiose
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChI KeyDLRVVLDZNNYCBX-LIZSDCNHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-3ALOGPS
logP-4.7ChemAxon
logS0.17ALOGPS
pKa (Strongest Acidic)11.25ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.34 m³·mol⁻¹ChemAxon
Polarizability31.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID390156
KEGG Compound IDC08240
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441422
PDB IDNot Available
ChEBI ID71422
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 References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]