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Record Information
Version4.0
Creation Date2008-09-11 00:41:42 UTC
Update Date2017-09-27 08:24:49 UTC
HMDB IDHMDB0006944
Secondary Accession Numbers
  • HMDB06944
Metabolite Identification
Common Name1,4-beta-D-Glucan
Description1,4-beta-D-Glucan is a polymer of glucose molecules. 1,4-beta-D-Glucan is an intermediate in Starch and sucrose metabolism metabolism (KEGG ID C00760 ). It is converted from UDP-glucose via the enzyme cellulose synthase (UDP-forming) [EC:2.4.1.12]. It is then converted to beta-D-glucose via the enzyme beta-glucosidase [EC:3.2.1.21].
Structure
Thumb
SynonymsNot Available
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
DescriptionThis compound belongs to the class of chemical entities known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen compounds
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
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility492 g/LALOGPS
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
Bioavailability0ChemAxon
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, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
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
Biological Properties
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB001182
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00760
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

Enzymes

General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GBA
Uniprot ID:
P04062
Molecular weight:
59715.745
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Glycosidase probably involved in the intestinal absorption and metabolism of dietary flavonoid glycosides. Able to hydrolyze a broad variety of glycosides including phytoestrogens, flavonols, flavones, flavanones and cyanogens. Possesses beta-glycosylceramidase activity and may be involved in a nonlysosomal catabolic pathway of glycosylceramide.
Gene Name:
GBA3
Uniprot ID:
Q9H227
Molecular weight:
Not Available