ChemFOnt: Showing chemical card for 4-Methylsulfonyl-3-butenyl glucosinolate (CFc000281438)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:49 UTC

Chemfont ID

CFc000281438

Molecule Identification

Common Name

4-Methylsulfonyl-3-butenyl glucosinolate

Definition

4-methylsulfonyl-3-butenyl 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. 4-methylsulfonyl-3-butenyl glucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-methylsulfonyl-3-butenyl glucosinolate can be found in radish, which makes 4-methylsulfonyl-3-butenyl glucosinolate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(e)-[(4E)-5-methanesulfonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonate	Generator
{[(e)-[(4E)-5-methanesulphonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonate	Generator
{[(e)-[(4E)-5-methanesulphonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonic acid	Generator
4-Methylsulfonyl-3-butenyl glucosinolic acid	Generator
4-Methylsulphonyl-3-butenyl glucosinolate	Generator
4-Methylsulphonyl-3-butenyl glucosinolic acid	Generator

Chemical Formula

C₁₂H₂₁NO₁₁S₃

Average Molecular Weight

451.49

Monoisotopic Molecular Weight

451.027672589

IUPAC Name

{[(E)-[(4E)-5-methanesulfonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid

Traditional Name

[(E)-[(4E)-5-methanesulfonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid

CAS Registry Number

None

SMILES

OC[C@H]1OC(S\C(CC\C=C\S(C)(=O)=O)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C12H21NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,20,21,22)/b5-3+,13-8+/t7-,9-,10+,11-,12?/m1/s1

InChI Key

ONOWOZMQDNLNKF-RRCWQWNXSA-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
Sulfone
Sulfonyl
Secondary alcohol
Polyol
Sulfenyl compound
Organoheterocyclic compound
Oxacycle
Organic oxide
Alcohol
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301922)

Food

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.94 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-3.8	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	200.25 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.39 m³·mol⁻¹	ChemAxon
Polarizability	41.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301922

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001627

KNApSAcK ID

Not Available

Chemspider ID

59696206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Methylsulfonyl-3-butenyl glucosinolate (CFc000281438)

MOL for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

3D MOL for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

3D SDF for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

3D-SDF for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

PDB for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

3D PDB for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

SMILES for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

INCHI for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

Structure for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)

3D Structure for CFc000281438 (4-Methylsulfonyl-3-butenyl glucosinolate)