ContaminantDB: (-)-Mintlactone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 22:45:41 UTC

Update Date

2016-11-09 01:18:12 UTC

Accession Number

CHEM026054

Identification

Common Name

(-)-Mintlactone

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₄H₁₀O₆S

Average Molecular Mass

306.291 g/mol

Monoisotopic Mass

306.020 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0019000000-f3f212020c8ab5e52dc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1269000000-dd1d9c14d9cab444f83f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i0-7930000000-650a48a4be5aba55d040	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-e77d1d506d0ba77412db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0319000000-3f7594a4a832cc4531fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0j59-5910000000-9bcf5eabf58b31f9b4b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-c2167a1a590945486487	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0579000000-cc1770b3e3c9a93faf01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1930000000-42cf9f03f5113502f796	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-16c3645ea86ec12e319a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-0379000000-5d657cd97e8c5d086484	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1290000000-12e9e6e70d73185fc734	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0302763

FooDB ID

FDB006133

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

205977

ChEBI ID

Not Available

PubChem Compound ID

236032

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(-)-Mintlactone (CHEM026054)

Structure for CHEM026054: (-)-Mintlactone