Showing Compound Glucosylisomaltol (FDB017676)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:14 UTC

Update date

2019-11-26 03:15:02 UTC

Primary ID

FDB017676

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glucosylisomaltol

Description

Glucosylisomaltol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Glucosylisomaltol has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make glucosylisomaltol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucosylisomaltol.

CAS Number

85559-61-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	61.4 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.98 m³·mol⁻¹	ChemAxon
Polarizability	26.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H16O8

IUPAC name

1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethan-1-one

InChI Identifier

InChI=1S/C12H16O8/c1-5(14)11-6(2-3-18-11)19-12-10(17)9(16)8(15)7(4-13)20-12/h2-3,7-10,12-13,15-17H,4H2,1H3

InChI Key

RRYYNIJTMYUJDC-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=CO1

Average Molecular Weight

288.2506

Monoisotopic Molecular Weight

288.084517488

Classification

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Aryl ketone
Aryl alkyl ketone
Oxane
Monosaccharide
Furan
Heteroaromatic compound
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 50.00%; H 5.59%; O 44.40%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Glucosylisomaltol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-9660000000-d7d5dda7eb0e801cffaa	Spectrum
Predicted GC-MS	Glucosylisomaltol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-2111290000-25ebac8bc732a5335dc0	Spectrum
Predicted GC-MS	Glucosylisomaltol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00bi-0980000000-ef78c19bd36c00fc04fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1910000000-f66c9f50762038fad9ac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar0-5900000000-28faa79c300d6f4fbb64	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-1690000000-52342968d774e2833cc8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3940000000-98efc329ddb646a182be	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-9600000000-cd62f0e0f3165670f526	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1690000000-fd85b7c298c3dc5706a0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01y7-6980000000-066d02243e9d9b4c2415	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9220000000-539326e43edd7cc5f686	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-7920000000-60dec9743e4f13dab4bb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05ec-9330000000-6736c7edf0676ef96299	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-9210000000-cf07815deaeee449fdce	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8011309

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

9835588

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38341

CRC / DFC (Dictionary of Food Compounds) ID

GDK79-I:KYV97-Y

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Glucosylisomaltol (FDB017676)

Structure for FDB017676 (Glucosylisomaltol)