ChemFOnt: Showing chemical card for n-Hexyl glucosinolate (CFc000333019)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:43 UTC

Chemfont ID

CFc000333019

Molecule Identification

Common Name

n-Hexyl glucosinolate

Definition

N-hexyl glucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. N-hexyl glucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N-hexyl glucosinolate can be found in radish, which makes N-hexyl glucosinolate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexyl glucosinolic acid	Generator
1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)heptanimidate], 9ci	HMDB
{[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonate	HMDB
{[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonate	HMDB
{[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonic acid	HMDB
N-Hexyl glucosinolic acid	HMDB

Chemical Formula

C₁₃H₂₅NO₉S₂

Average Molecular Weight

403.469

Monoisotopic Molecular Weight

403.097072783

IUPAC Name

{[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid

CAS Registry Number

127929-25-3

SMILES

CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C13H25NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9+

InChI Key

NUTWTZOAYGJICT-NTEUORMPSA-N

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
Organoheterocyclic compound
Sulfenyl compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0038424)
Extracellular (HMDB: HMDB0038424)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038424)

Source

Exogenous

Exogenous (HMDB: HMDB0038424)

Food

Food (HMDB: HMDB0038424)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

Endogenous

Plant

Plant (HMDB: HMDB0038424)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038424)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.2 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	-1.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	88.46 m³·mol⁻¹	ChemAxon
Polarizability	39.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038424

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001625

KNApSAcK ID

C00056782

Chemspider ID

35014580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752369

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for n-Hexyl glucosinolate (CFc000333019)

MOL for CFc000333019 (n-Hexyl glucosinolate)

3D MOL for CFc000333019 (n-Hexyl glucosinolate)

3D SDF for CFc000333019 (n-Hexyl glucosinolate)

3D-SDF for CFc000333019 (n-Hexyl glucosinolate)

PDB for CFc000333019 (n-Hexyl glucosinolate)

3D PDB for CFc000333019 (n-Hexyl glucosinolate)

SMILES for CFc000333019 (n-Hexyl glucosinolate)

INCHI for CFc000333019 (n-Hexyl glucosinolate)

Structure for CFc000333019 (n-Hexyl glucosinolate)

3D Structure for CFc000333019 (n-Hexyl glucosinolate)