ContaminantDB: 2,3,4,5,6-Penta-O-acetyl-D-glucose

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:21:58 UTC

Update Date

2016-11-09 01:18:39 UTC

Accession Number

CHEM028306

Identification

Common Name

2,3,4,5,6-Penta-O-acetyl-D-glucose

Class

Small Molecule

Description

2,3,4,5,6-Penta-O-acetyl-D-glucose is a flavouring agent

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,2,3,4,6-Penta-O-acetyl-alpha-D-glucopyranoside	MeSH
Glucose pentaacetate	MeSH
Glucose pentaacetate, (D)-isomer	MeSH
Glucose pentaacetate, (alpha-D)-isomer	MeSH
Glucose pentaacetate, (beta-(D))-isomer	MeSH
Penta-O-acetyl-alpha-D-glucopyranose	MeSH
Penta-O-acetylglucopyranose	MeSH
Beta-D-Glucopyranose pentaacetate	ChEMBL, HMDB
b-D-Glucopyranose pentaacetate	Generator, HMDB
b-D-Glucopyranose pentaacetic acid	Generator, HMDB
beta-D-Glucopyranose pentaacetic acid	Generator, HMDB
β-D-glucopyranose pentaacetate	Generator, HMDB
β-D-glucopyranose pentaacetic acid	Generator, HMDB
D-Glucose pentaacetate	HMDB
D-Glucose, 2,3,4,5,6-pentaacetate	HMDB
FEMA 2524	HMDB
Glucose 2,3,4,5,6-pentaacetate	HMDB
[(2R,3R,4S,5R,6S)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl]methyl acetic acid	Generator
beta-D-Glucose pentaacetate	MeSH

Chemical Formula

C₁₆H₂₂O₁₁

Average Molecular Mass

390.339 g/mol

Monoisotopic Mass

390.116 g/mol

CAS Registry Number

3891-59-6

IUPAC Name

Not Available

Traditional Name

Not Available

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 Key

LPTITAGPBXDDGR-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic 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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.62 g/L	ALOGPS
logP	0.53	ALOGPS
logS	-1.8	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0k97-5930000000-e21c830a522243fe6a57	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0k97-5930000000-e21c830a522243fe6a57	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1139000000-3ad29b7ec1ee51f6cccc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001s-1049000000-735fd11b19acc0cfec1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053i-1169000000-9de811ff6439bdded06a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-5192000000-6ef079e665faaf42b941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052k-6019000000-421048e865237bb9f853	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9223000000-5f54ba2bb711fac1cedb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9120000000-78e14e14341a24df674f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0039000000-6727197cbcc39b91f8bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007y-2159000000-2630e5cbf0e62b819ed0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-5894000000-4df8062522da6a356249	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0059000000-8d110703cdba61c450a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9044000000-e7150f1faec6f8527f00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9047000000-5bdf67e006b51e242b24	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034223

FooDB ID

FDB012529

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

2006823

ChEBI ID

Not Available

PubChem Compound ID

2724702

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

2,3,4,5,6-Penta-O-acetyl-D-glucose (CHEM028306)

Structure for CHEM028306: 2,3,4,5,6-Penta-O-acetyl-D-glucose