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Record Information
Version3.6
Creation Date2008-09-11 00:41:42 UTC
Update Date2013-06-30 18:50:02 UTC
HMDB IDHMDB06944
Secondary Accession NumbersNone
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 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
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
KingdomOrganic Compounds
Super ClassCarbohydrates and Carbohydrate Conjugates
ClassTrisaccharides
Sub ClassTrihexoses
Other Descriptors
  • Aliphatic Heteropolycyclic Compounds
Substituents
  • 1,2 Diol
  • Acetal
  • Glycosyl Compound
  • Hemiacetal
  • O Glycosyl Compound
  • Oxane
  • Primary Alcohol
  • Secondary Alcohol
Direct ParentTrihexoses
Ontology
StatusExpected and 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
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 area309.14ChemAxon
rotatable bond count7ChemAxon
refractivity103.68ChemAxon
polarizability48.44ChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
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
NuGOwiki LinkHMDB06944
Metagene LinkHMDB06944
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