Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69628
Common Name:	Tetrahydrothiophene-2-carboxylic acid
Systematic Name:	tetrahydrothiophene-2-carboxylic acid
RefMet Name:	Tetrahydrothiophene-2-carboxylic acid
Synonyms:	THTC; AC1L9DZB; thiolane-2-carboxylic acid; SureCN3376292 [PubChem Synonyms]
Exact Mass:	132.0245 (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:	C5H8O2S
InChIKey:	MZOYMQRKTJRHGJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Thiolanes [C0000233]
ClassyFire subclass:	Thiolanes [C0000233]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1CC(C(=O)O)SC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443066
KEGG ID:	C11074
Plant Metabolite Hub(Pmhub):	MS000022102

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