ContaminantDB: 6-methylthiohexylglucosinolate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:49:28 UTC

Update Date

2016-11-09 01:22:36 UTC

Accession Number

CHEM042089

Identification

Common Name

6-methylthiohexylglucosinolate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[7-(Methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino sulfuric acid	Generator
[7-(Methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene]amino sulphate	Generator
[7-(Methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene]amino sulphuric acid	Generator
6-Methylthiohexylglucosinolic acid	Generator

Chemical Formula

C₁₄H₂₆NO₉S₃

Average Molecular Mass

448.540 g/mol

Monoisotopic Mass

448.078 g/mol

CAS Registry Number

Not Available

IUPAC Name

[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino sulfate

Traditional Name

[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino sulfate

SMILES

CSCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O

InChI Identifier

InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/p-1

InChI Key

ZAKICGFSIJSCSF-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Thioether
Organoheterocyclic compound
Sulfenyl compound
Dialkylthioether
Primary alcohol
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.83 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.94 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	99.94 m³·mol⁻¹	ChemAxon
Polarizability	44.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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, Negative	splash10-0002-4095000000-6001156f91fe416d4cc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfs-9670000000-7293f510d2878b58984b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01pn-9610000000-dff9a265761063d538c6	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

HMDB0304233

FooDB ID

FDB030604

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

6-methylthiohexylglucosinolate (CHEM042089)

Structure for CHEM042089: 6-methylthiohexylglucosinolate