ChemFOnt: Showing chemical card for trans-[6]-Shogaol (CFc000282631)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:10 UTC

Chemfont ID

CFc000282631

Molecule Identification

Common Name

trans-[6]-Shogaol

Definition

Trans-[6]-shogaol is a member of the class of compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. Trans-[6]-shogaol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-[6]-shogaol can be found in ginger, which makes trans-[6]-shogaol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Weight

180.2005

Monoisotopic Molecular Weight

180.07864425

IUPAC Name

2-(methoxymethoxy)-2-phenylacetaldehyde

Traditional Name

2-(methoxymethoxy)-2-phenylacetaldehyde

CAS Registry Number

555-66-8

SMILES

COCOC(C=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H12O3/c1-12-8-13-10(7-11)9-5-3-2-4-6-9/h2-7,10H,8H2,1H3

InChI Key

YHRYIGKHZVPXAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetaldehydes

Direct Parent

Phenylacetaldehydes

Alternative Parents

Substituents

Phenylacetaldehyde
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303115)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.2 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.44	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	15.63	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.38 m³·mol⁻¹	ChemAxon
Polarizability	18.77 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

HMDB0303115

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007828

KNApSAcK ID

Not Available

Chemspider ID

21411609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13662207

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-[6]-Shogaol (CFc000282631)

MOL for CFc000282631 (trans-[6]-Shogaol)

3D MOL for CFc000282631 (trans-[6]-Shogaol)

3D SDF for CFc000282631 (trans-[6]-Shogaol)

3D-SDF for CFc000282631 (trans-[6]-Shogaol)

PDB for CFc000282631 (trans-[6]-Shogaol)

3D PDB for CFc000282631 (trans-[6]-Shogaol)

SMILES for CFc000282631 (trans-[6]-Shogaol)

INCHI for CFc000282631 (trans-[6]-Shogaol)

Structure for CFc000282631 (trans-[6]-Shogaol)

3D Structure for CFc000282631 (trans-[6]-Shogaol)