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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:01:31 UTC
Update Date2019-07-23 06:15:31 UTC
HMDB IDHMDB0034223
Secondary Accession Numbers
  • HMDB34223
Metabolite Identification
Common Name2,3,4,5,6-Penta-O-acetyl-D-glucose
Description2,3,4,5,6-Penta-O-acetyl-D-glucose, also known as b-D-glucopyranose pentaacetic acid or D-glucose pentaacetate, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2,3,4,5,6-Penta-O-acetyl-D-glucose is possibly neutral. 2,3,4,5,6-Penta-O-acetyl-D-glucose is a bitter tasting compound. Outside of the human body,.
Structure
Data?1563862530
Synonyms
ValueSource
Beta-D-Glucopyranose pentaacetateHMDB
b-D-Glucopyranose pentaacetateHMDB
b-D-Glucopyranose pentaacetic acidHMDB
beta-D-Glucopyranose pentaacetic acidHMDB
Β-D-glucopyranose pentaacetateHMDB
Β-D-glucopyranose pentaacetic acidHMDB
D-Glucose pentaacetateHMDB
D-Glucose, 2,3,4,5,6-pentaacetateHMDB
FEMA 2524HMDB
Glucose 2,3,4,5,6-pentaacetateHMDB
Glucose pentaacetateHMDB
[(2R,3R,4S,5R,6S)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl]methyl acetic acidGenerator
1,2,3,4,6-Penta-O-acetyl-alpha-D-glucopyranosideMeSH
beta-D-Glucose pentaacetateMeSH
Glucose pentaacetate, (D)-isomerMeSH
Glucose pentaacetate, (alpha-D)-isomerMeSH
Glucose pentaacetate, (beta-(D))-isomerMeSH
Penta-O-acetyl-alpha-D-glucopyranoseMeSH
Penta-O-acetylglucopyranoseMeSH
Chemical FormulaC16H22O11
Average Molecular Weight390.3393
Monoisotopic Molecular Weight390.116211546
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number3891-59-6
SMILES
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Identifier
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
InChI KeyLPTITAGPBXDDGR-IBEHDNSVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPentacarboxylic acids and derivatives
Direct ParentPentacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Pentacarboxylic acid or derivatives
  • Oxane
  • Monosaccharide
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point135 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.5 mg/mL at 18 °CNot Available
LogP0.63Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.62 g/LALOGPS
logP0.53ALOGPS
logS-1.8ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0k97-5930000000-e21c830a522243fe6a57Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0k97-5930000000-e21c830a522243fe6a57Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1139000000-3ad29b7ec1ee51f6ccccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001s-1049000000-735fd11b19acc0cfec1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053i-1169000000-9de811ff6439bdded06aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-5192000000-6ef079e665faaf42b941Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052k-6019000000-421048e865237bb9f853Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9223000000-5f54ba2bb711fac1cedbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9120000000-78e14e14341a24df674fSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012529
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2724702
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .