Human Metabolome Database Version 3.5

Showing metabocard for 1,4-beta-D-Glucan (HMDB06944)

Record Information
Version 3.5
Creation Date 2008-09-10 18:41:42 -0600
Update Date 2013-06-30 12:50:02 -0600
HMDB ID HMDB06944
Secondary Accession Numbers None
Metabolite Identification
Common Name 1,4-beta-D-Glucan
Description 1,4-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
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Chemical Formula C18H32O18
Average Molecular Weight 536.4359
Monoisotopic Molecular Weight 536.15886422
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 Number Not 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 Key LRQOQMWIEDQCHM-XCJASTIHSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Carbohydrates and Carbohydrate Conjugates
Class Trisaccharides
Sub Class Trihexoses
Other Descriptors
  • Aliphatic Heteropolycyclic Compounds
Substituents
  • 1,2 Diol
  • Acetal
  • Glycosyl Compound
  • Hemiacetal
  • O Glycosyl Compound
  • Oxane
  • Primary Alcohol
  • Secondary Alcohol
Direct Parent Trihexoses
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 492 g/L ALOGPS
LogP -2.86 ALOGPS
LogP -6.9 ChemAxon
LogS -0.04 ALOGPS
pKa (strongest acidic) 9.69 ChemAxon
pKa (strongest basic) -4 ChemAxon
Hydrogen Acceptor Count 18 ChemAxon
Hydrogen Donor Count 13 ChemAxon
Polar Surface Area 309.14 A2 ChemAxon
Rotatable Bond Count 7 ChemAxon
Refractivity 103.68 ChemAxon
Polarizability 48.44 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB001182
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID C00760 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB06944 Link_out
Metagene Link HMDB06944 Link_out
METLIN ID Not Available
PubChem Compound 53477911 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available

Enzymes
Name: Glucosylceramidase
Reactions: Not Available
Gene Name: GBA
Uniprot ID: P04062 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Cytosolic beta-glucosidase
Reactions: Not Available
Gene Name: GBA3
Uniprot ID: Q9H227 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA