| Common Name |
Asparagusic acid
| Description |
Asparagusic acid is found in asparagus. Asparagusic acid is isolated from asparagus (Asparagus officinalis) Asparagusic acid belongs to the family of Dithiolanes. These are compounds containing a dithiolane moiety, which consists of a slifur heterocycle derived from cyclopentane by replacing two CH2 groups with thioether groups[1]. (Reference: [1] Dithiolane: http://en.wikipedia.org/wiki/Dithiolane).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29611 (Asparagusic acid)
| Synonyms |
| Value |
Source |
Aacocf3HMDB
Arachidonic acid trifluoromethylketoneHMDB
| Chemical Formlia |
C4H6O2S2
| Average Molecliar Weight |
150.219
| Monoisotopic Molecliar Weight |
149.980920816
| IUPAC Name |
1,2-dithiolane-4-carboxylic acid
| Traditional Name |
asparagusic acid
| CAS Registry Number |
Not Available
| SMILES |
OC(=O)C1CSSC1
| InChI Identifier |
InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)
| InChI Key |
AYGMEFRECNWRJC-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound 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 |
1,2-dithiolanes
Organic dislifides
Monocarboxylic acids and derivatives
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
1,2-dithiolane-4-carboxylic acid
1,2-dithiolane
Organic dislifide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
dithiolanes (CHEBI:18091 )
slifur-containing carboxylic acid (CHEBI:18091 )
dithiolanecarboxylic acid (CHEBI:18091 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point75.7 – 76.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility16.3 mg/mLALOGPS
logP0.51ALOGPS
logP0.79ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)3.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.96 m3·mol-1ChemAxon
Polarizability13.58 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-0ue9-0900000000-8328216b8a4ae814cbf3View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0ue9-2900000000-c05f39b9b98ba14382a3View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-00di-9500000000-40853e90d1aaf9d03ef3View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0udi-3900000000-55e81631466ad34ae53eView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0wms-7900000000-3861c63829c12ac606feView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0ue9-9400000000-2c0e39286992c94c2d88View in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000778
| KNApSAcK ID |
C00000304
| Chemspider ID |
15819
| KEGG Compound ID |
C01892
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29611
| Metagene Link |
HMDB29611
| METLIN ID |
Not Available
| PubChem Compound |
16682
| PDB ID |
Not Available
| ChEBI ID |
18091
Product: Sancycline
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 18612316