ChemFOnt: Showing chemical card for 1-(R)-Phenylethyl beta-D-glucopyranoside (CFc000333032)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:44 UTC

Chemfont ID

CFc000333032

Molecule Identification

Common Name

1-(R)-Phenylethyl beta-D-glucopyranoside

Definition

4-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde is a member of the class of compounds known as monocyclic monoterpenoids. Monocyclic monoterpenoids are monoterpenoids containing 1 ring in the isoprene chain. 4-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde has an aldehydic, citrus, and floral taste.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carbaldehyde	HMDB

Chemical Formula

C₁₃H₂₀O

Average Molecular Weight

192.2973

Monoisotopic Molecular Weight

192.151415262

IUPAC Name

4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde

Traditional Name

4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde

CAS Registry Number

93199-03-2

SMILES

CC(C)=CCCC1=CCC(CC1)C=O

InChI Identifier

InChI=1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3

InChI Key

MQBIZQLCHSZBOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031733)

Source

Endogenous

Endogenous (HMDB: HMDB0031733)

Animal

Animal (HMDB: HMDB0031733)

Exogenous

Food

Food (HMDB: HMDB0031733)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031733)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031733)

Lipid metabolism pathway (HMDB: HMDB0031733)

Cellular process

Cell signaling (HMDB: HMDB0031733)

Biochemical process

Lipid transport (HMDB: HMDB0031733)

Role

Biological role

Energy source (HMDB: HMDB0031733)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031733)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	4.59	ALOGPS
logP	3.27	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	16.29	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.12 m³·mol⁻¹	ChemAxon
Polarizability	23.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031733

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008400

KNApSAcK ID

C00055998

Chemspider ID

84142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93199

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(R)-Phenylethyl beta-D-glucopyranoside (CFc000333032)

MOL for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

3D MOL for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

3D SDF for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

3D-SDF for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

PDB for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

3D PDB for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

SMILES for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

INCHI for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

Structure for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)

3D Structure for CFc000333032 (1-(R)-Phenylethyl beta-D-glucopyranoside)