Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61910
Common Name:	(S)-thalidomide
Systematic Name:	2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
RefMet Name:	Thalidomide
Synonyms:	(-)-thalidomide; (S)-(-)-thalidomide; L-thalidomide; S-(-)-thalidomide; l-thalidomide [PubChem Synonyms]
Exact Mass:	258.0641 (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:	C13H10N2O4
InChIKey:	UEJJHQNACJXSKW-VIFPVBQESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoindoles and derivatives [C0001819]
ClassyFire subclass:	Isoindolines [C0002496]
ClassyFire direct parent:	Phthalimides [C0004749]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92142
CHEBI ID:	61918
HMDB ID:	HMDB0015175
Plant Metabolite Hub(Pmhub):	MS000002472

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