Showing metabocard for 1,4-beta-D-Glucan (BMDB0006944)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:27:43 UTC
Update Date2020-04-22 15:19:06 UTC
BMDB IDBMDB0006944
Secondary Accession Numbers
  • BMDB06944
Metabolite Identification
Common Name1,4-beta-D-Glucan
Description1,4-beta-D-Glucan, also known as 1,4-β-D-glucan, belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 1,4-beta-D-Glucan is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,4-b-D-GlucanGenerator
1,4-Β-D-glucanGenerator
Chemical FormulaC18H32O18
Average Molecular Weight536.4359
Monoisotopic Molecular Weight536.15886422
IUPAC Name(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxane-2,3,4,5-tetrol
Traditional Name(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
OC[C@@H]1O[C@H](O[C@]2(O)[C@@H](O)[C@H](O)[C@@H](O[C@]3(O)[C@@H](O)[C@H](O)[C@@H](O)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C18H32O18/c19-1-4-7(22)8(23)9(24)15(32-4)35-18(31)6(3-21)34-16(11(26)13(18)28)36-17(30)5(2-20)33-14(29)10(25)12(17)27/h4-16,19-31H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1
InChI KeyLRQOQMWIEDQCHM-XCJASTIHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.9ALOGPS
logP-6.9ChemAxon
logS-0.04ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area309.14 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity103.68 m³·mol⁻¹ChemAxon
Polarizability48.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0690-3444690000-2eb1fc14c4a2e0eff6c3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0jb9-4211129000-9977b08212a34cf5edf2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-0kmr-9600000000-13e06261b20da3a60708View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0902000000-46f948bb7aab323e158eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056s-0903000000-289b5727f66aabc8213aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0900000000-665d57c126ed3c3aa65eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0905020000-8b12776548abf31557f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1901000000-f15f6f2b742e2e4b45f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-4900000000-2e0f08e9181e4873d4f9View in MoNA
MSMass Spectrum (Electron Ionization)splash10-022c-9100000000-7cf12bcad82cd909dc0eView in MoNA
1D NMR13C NMR Spectrum (1D, 22.53 MHz, D2O, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006944
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477911
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available