ChemFOnt: Showing chemical card for Glucoibervirin (CFc000283182)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:13 UTC

Chemfont ID

CFc000283182

Molecule Identification

Common Name

Glucoibervirin

Definition

Glucoibervirin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoibervirin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoibervirin can be found in a number of food items such as rocket salad (sspecies), chinese mustard, kohlrabi, and chinese cabbage, which makes glucoibervirin a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(e)-[4-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxy}sulfonate	Generator
{[(e)-[4-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene]amino]oxy}sulphonate	Generator
{[(e)-[4-(methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene]amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₁H₂₁NO₉S₃

Average Molecular Weight

407.481

Monoisotopic Molecular Weight

407.037843345

IUPAC Name

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

Traditional Name

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

CAS Registry Number

26888-03-9

SMILES

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

InChI Identifier

InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+

InChI Key

ZCZCVJVUJGULMO-KPKJPENVSA-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
Thioether
Organoheterocyclic compound
Sulfenyl compound
Dialkylthioether
Alcohol
Hydrocarbon derivative
Organosulfur compound
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303666)

Kohlrabi (FooDB: FOOD00033)

Leaf vegetable

Rocket salad (ssp.) (FooDB: FOOD00077)

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)
White mustard (FooDB: FOOD00413)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.77 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.28	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	9	ChemAxon
Refractivity	87.26 m³·mol⁻¹	ChemAxon
Polarizability	38.71 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

HMDB0303666

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017759

KNApSAcK ID

Not Available

Chemspider ID

32042558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15560240

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Glucoibervirin (CFc000283182)

MOL for CFc000283182 (Glucoibervirin)

3D MOL for CFc000283182 (Glucoibervirin)

3D SDF for CFc000283182 (Glucoibervirin)

3D-SDF for CFc000283182 (Glucoibervirin)

PDB for CFc000283182 (Glucoibervirin)

3D PDB for CFc000283182 (Glucoibervirin)

SMILES for CFc000283182 (Glucoibervirin)

INCHI for CFc000283182 (Glucoibervirin)

Structure for CFc000283182 (Glucoibervirin)

3D Structure for CFc000283182 (Glucoibervirin)