ChemFOnt: Showing chemical card for (-)-Mintlactone (CFc000282279)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:29 UTC

Chemfont ID

CFc000282279

Molecule Identification

Common Name

(-)-Mintlactone

Definition

(-)-mintlactone is a member of the class of compounds known as benzenesulfonyl compounds. Benzenesulfonyl compounds are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group (-)-mintlactone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (-)-mintlactone can be found in peppermint, which makes (-)-mintlactone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3'-Sulphonylbis(6-hydroxybenzaldehyde)	Generator

Chemical Formula

C₁₄H₁₀O₆S

Average Molecular Weight

306.291

Monoisotopic Molecular Weight

306.019808742

IUPAC Name

5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde

Traditional Name

5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde

CAS Registry Number

None

SMILES

OC1=C(C=O)C=C(C=C1)S(=O)(=O)C1=CC(C=O)=C(O)C=C1

InChI Identifier

InChI=1S/C14H10O6S/c15-7-9-5-11(1-3-13(9)17)21(19,20)12-2-4-14(18)10(6-12)8-16/h1-8,17-18H

InChI Key

NRBDZRMCFXNSFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl-aldehyde
Vinylogous acid
Sulfonyl
Sulfone
Aldehyde
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302763)

Food

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.03	ALOGPS
logP	3.05	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	5.95	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.72 m³·mol⁻¹	ChemAxon
Polarizability	28.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302763

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006133

KNApSAcK ID

Not Available

Chemspider ID

205977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

236032

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (-)-Mintlactone (CFc000282279)

MOL for CFc000282279 ((-)-Mintlactone)

3D MOL for CFc000282279 ((-)-Mintlactone)

3D SDF for CFc000282279 ((-)-Mintlactone)

3D-SDF for CFc000282279 ((-)-Mintlactone)

PDB for CFc000282279 ((-)-Mintlactone)

3D PDB for CFc000282279 ((-)-Mintlactone)

SMILES for CFc000282279 ((-)-Mintlactone)

INCHI for CFc000282279 ((-)-Mintlactone)

Structure for CFc000282279 ((-)-Mintlactone)

3D Structure for CFc000282279 ((-)-Mintlactone)