Showing Compound Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate (FDB014584)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:21 UTC

Update date

2019-11-26 03:10:23 UTC

Primary ID

FDB014584

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate

Description

Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate has been detected, but not quantified in, alcoholic beverages. This could make glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate.

CAS Number

191548-38-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid	Generator
b-D-Glucopyranosyl 6e-hydroxy-2,6-dimethyl-2E,7-octadienoate	manual
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate	manual
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoic acid	Generator
Glucosyl 6e-hydroxy-2,6-dimethyl-2E,7-octadienoate	manual

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	17.2 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.36 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H26O8

IUPAC name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

InChI Identifier

InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3/b9-6-

InChI Key

IVWJMPAYYVHQPT-TWGQIWQCSA-N

Isomeric SMILES

C\C(=C\CCC(C)(O)C=C)C(=O)OC1OC(CO)C(O)C(O)C1O

Average Molecular Weight

346.3728

Monoisotopic Molecular Weight

346.162767808

Classification

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Monocyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Extracellular

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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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 55.48%; H 7.57%; O 36.95%	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	Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0g29-9625000000-f75f4d9da7bebbcbca45	Spectrum
Predicted GC-MS	Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00y0-5253029000-63bab4c7cea30e254826	Spectrum
Predicted GC-MS	Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate, 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	splash10-02vs-0903000000-acf4f164a7bb7688e2e3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tj-2901000000-766ab6af41db85326c63	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kk-9700000000-a3e7e382afb36645b979	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00l2-1905000000-e8f7580e4dba1750d1b2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-030r-2901000000-29d0036d393a45eb8e5e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9600000000-3d9b8c7bf333bcb9037c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f92-0409000000-fe22d447b5dcb80fd52a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-3901000000-f54616d36dc18632400d	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0089-9300000000-2784cc20f7da78fe32a1	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0709000000-8b050561924b2489dae2	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2913000000-1c8ff89e0b15bfaff32c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03l0-7900000000-6519912df3bc46ff36ef	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35822

CRC / DFC (Dictionary of Food Compounds) ID

JRM48-J:JST64-B

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

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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 Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate (FDB014584)

Structure for FDB014584 (Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate)