ChemFOnt: Showing chemical card for Glucoraphenin (CFc000283181)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:12 UTC

Chemfont ID

CFc000283181

Molecule Identification

Common Name

Glucoraphenin

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(e)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonate	Generator
{[(e)-[(4E)-5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonate	Generator
{[(e)-[(4E)-5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₂₁NO₁₀S₃

Average Molecular Weight

435.491

Monoisotopic Molecular Weight

435.032757967

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28463-24-3

SMILES

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

InChI Identifier

InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+

InChI Key

ZFLXCZJBYSPSKU-WOXYBUCVSA-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
Sulfoxide
Sulfinyl compound
Oxacycle
Polyol
Sulfenyl compound
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303665)

Food

Vegetable

Cabbage

Broccoli (FooDB: FOOD00034)

Root vegetable

Radish (FooDB: FOOD00153)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.95 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-3.8	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.75 m³·mol⁻¹	ChemAxon
Polarizability	40.69 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

HMDB0303665

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017757

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559530

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Glucoraphenin (CFc000283181)

MOL for CFc000283181 (Glucoraphenin)

3D MOL for CFc000283181 (Glucoraphenin)

3D SDF for CFc000283181 (Glucoraphenin)

3D-SDF for CFc000283181 (Glucoraphenin)

PDB for CFc000283181 (Glucoraphenin)

3D PDB for CFc000283181 (Glucoraphenin)

SMILES for CFc000283181 (Glucoraphenin)

INCHI for CFc000283181 (Glucoraphenin)

Structure for CFc000283181 (Glucoraphenin)

3D Structure for CFc000283181 (Glucoraphenin)