Record Information
Version1.0
Creation date2010-04-08 22:10:13 UTC
Update date2015-07-20 22:51:25 UTC
Primary IDFDB012529
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3,4,5,6-Penta-O-acetyl-D-glucose
Description2,3,4,5,6-Penta-O-acetyl-D-glucose, also known as glucose pentaacetate or penta-O-acetyl-alpha-D-glucopyranose, 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 a bitter tasting compound. Based on a literature review very few articles have been published on 2,3,4,5,6-Penta-O-acetyl-D-glucose.
CAS Number3891-59-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.62 g/LALOGPS
logP0.53ALOGPS
logS-1.8ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Chemical FormulaC16H22O11
IUPAC name
InChI IdentifierInChI=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
Isomeric SMILESCC(=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
Average Molecular Weight390.3393
Monoisotopic Molecular Weight390.116211546
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2,3,4,5,6-Penta-O-acetyl-D-glucose, non-derivatized, GC-MS Spectrumsplash10-0k97-5930000000-e21c830a522243fe6a57Spectrum
GC-MS2,3,4,5,6-Penta-O-acetyl-D-glucose, non-derivatized, GC-MS Spectrumsplash10-0k97-5930000000-e21c830a522243fe6a57Spectrum
Predicted GC-MS2,3,4,5,6-Penta-O-acetyl-D-glucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-1139000000-3ad29b7ec1ee51f6ccccSpectrum
Predicted GC-MS2,3,4,5,6-Penta-O-acetyl-D-glucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001s-1049000000-735fd11b19acc0cfec1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053i-1169000000-9de811ff6439bdded06a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-5192000000-6ef079e665faaf42b9412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052k-6019000000-421048e865237bb9f8532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9223000000-5f54ba2bb711fac1cedb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9120000000-78e14e14341a24df674f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0039000000-6727197cbcc39b91f8bf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007y-2159000000-2630e5cbf0e62b819ed02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-5894000000-4df8062522da6a3562492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0059000000-8d110703cdba61c450a42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9044000000-e7150f1faec6f8527f002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9047000000-5bdf67e006b51e242b242021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID92972
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34223
CRC / DFC (Dictionary of Food Compounds) IDHHS40-R:HHS41-S
EAFUS ID1503
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference