Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61060
Common Name:	L-homocysteine thiolactone
Systematic Name:	(3S)-3-aminodihydrothiophen-2(3H)-one
RefMet Name:	L-Homocysteine thiolactone
Synonyms:	(S)-3-aminodihydro-2(3H)-thiophenone; homocysteine thiolactone [PubChem Synonyms]
Exact Mass:	117.0248 (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:	C4H7NOS
InChIKey:	KIWQWJKWBHZMDT-VKHMYHEASA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
MoNA MS spectra:	View MS spectra
SMILES:	C1CSC(=O)[C@H]1N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134505
CHEBI ID:	60315
HMDB ID:	HMDB0002287
Plant Metabolite Hub(Pmhub):	MS000013585

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