Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43934
Common Name:	Asparagusic acid
Systematic Name:	1,2-dithiolane-4-carboxylic acid
RefMet Name:	Asparagusic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	149.9809 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C4H6O2S2
InChIKey:	AYGMEFRECNWRJC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dithiolanes [C0000484]
ClassyFire subclass:	Dithiolanecarboxylic acids [C0003378]
ClassyFire direct parent:	1,2-dithiolane-4-carboxylic acids [C0003375]
SMILES:	C1C(CSS1)C(=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16682
CHEBI ID:	18091
HMDB ID:	HMDB0029611
KEGG ID:	C01892
Chemspider ID:	15819
EPA CompTox DB:	DTXCID1099270
Plant Metabolite Hub(Pmhub):	MS000016213

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y