ContaminantDB: GLUCOSE PENTAACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:07:13 UTC

Update Date

2016-11-09 01:09:37 UTC

Accession Number

CHEM005854

Identification

Common Name

GLUCOSE PENTAACETATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3R,4S,5R)-1,2,4,5-Tetrakis(acetyloxy)-6-oxohexan-3-yl acetic acid	Generator
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
Penta-O-acetyl-aldehydo-D-glucose	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

Chemical Formula

C₁₆H₂₂O₁₁

Average Molecular Mass

390.341 g/mol

Monoisotopic Mass

390.116 g/mol

CAS Registry Number

83-87-4

IUPAC Name

(2R,3R,4S,5R)-1,2,4,5-tetrakis(acetyloxy)-6-oxohexan-3-yl acetate

Traditional Name

(2R,3R,4S,5R)-1,2,4,5-tetrakis(acetyloxy)-6-oxohexan-3-yl acetate

SMILES

[H][C@](COC(C)=O)(OC(C)=O)[C@@]([H])(OC(C)=O)[C@]([H])(OC(C)=O)[C@@]([H])(OC(C)=O)C=O

InChI Identifier

InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3/t13-,14+,15+,16+/m0/s1

InChI Key

UAOKXEHOENRFMP-ZJIFWQFVSA-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
Medium-chain aldehyde
Alpha-acyloxy aldehyde
Monosaccharide
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.23 g/L	ALOGPS
logP	0.41	ALOGPS
logP	-1.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	148.57 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	83.1 m³·mol⁻¹	ChemAxon
Polarizability	36.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-008j-1139000000-c1dc939c084e7aebdb23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05a9-1259000000-c3e81ce3111977d39d98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-9552000000-429b6fc1efd1f816ae55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4v-9687000000-3700c41926439306f888	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9133000000-32500ee1d3707dc17faf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9220000000-9c1b3041b2a75fb8942b	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

92972

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

GLUCOSE PENTAACETATE (CHEM005854)

Structure for CHEM005854: GLUCOSE PENTAACETATE