ChemFOnt: Showing chemical card for Asparagusic acid anti-S-oxide (CFc000332934)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:33 UTC

Chemfont ID

CFc000332934

Molecule Identification

Common Name

Asparagusic acid anti-S-oxide

Definition

Asparagusic acid syn-s-oxide is a member of the class of compounds known as 1,2-dithiolane-4-carboxylic acids. 1,2-dithiolane-4-carboxylic acids are organic compounds containing a 1,2-dithiolane ring that bears a carboxylic acid group at the 4-position. Asparagusic acid syn-s-oxide is soluble (in water) and a weakly acidic compound (based on its pKa). Asparagusic acid syn-s-oxide can be found in asparagus and green vegetables, which makes asparagusic acid syn-s-oxide a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Asparagusate syn-S-oxide	Generator
(4R)-1-oxo-1Λ⁴,2-dithiolane-4-carboxylate	Generator

Chemical Formula

C₄H₆O₃S₂

Average Molecular Weight

166.219

Monoisotopic Molecular Weight

165.975835438

IUPAC Name

(4R)-1-oxo-1λ⁴,2-dithiolane-4-carboxylic acid

Traditional Name

(4R)-1-oxo-1λ⁴,2-dithiolane-4-carboxylic acid

CAS Registry Number

42258-86-6

SMILES

OC(=O)[C@@H]1CSS(=O)C1

InChI Identifier

InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9?/m1/s1

InChI Key

WKCDMZVXQHXDPX-ZMQIUWNVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dithiolane-4-carboxylic acids. These are organic compounds containing a 1,2-dithiolane ring that bears a carboxylic acid group at the 4-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dithiolanes

Sub Class

Dithiolanecarboxylic acids

Direct Parent

1,2-dithiolane-4-carboxylic acids

Alternative Parents

Substituents

1,2-dithiolane-4-carboxylic acid
1,2-dithiolane
Thiosulfinic acid ester
Sulfinyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0029612)

Food

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	44.5 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	0.088	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.48 m³·mol⁻¹	ChemAxon
Polarizability	14.3 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

HMDB0029612

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000779

KNApSAcK ID

C00000302

Chemspider ID

4953976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750887

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Asparagusic acid anti-S-oxide (CFc000332934)

MOL for CFc000332934 (Asparagusic acid anti-S-oxide)

3D MOL for CFc000332934 (Asparagusic acid anti-S-oxide)

3D SDF for CFc000332934 (Asparagusic acid anti-S-oxide)

3D-SDF for CFc000332934 (Asparagusic acid anti-S-oxide)

PDB for CFc000332934 (Asparagusic acid anti-S-oxide)

3D PDB for CFc000332934 (Asparagusic acid anti-S-oxide)

SMILES for CFc000332934 (Asparagusic acid anti-S-oxide)

INCHI for CFc000332934 (Asparagusic acid anti-S-oxide)

Structure for CFc000332934 (Asparagusic acid anti-S-oxide)

3D Structure for CFc000332934 (Asparagusic acid anti-S-oxide)