Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4496
Common Name:	Lipoamide
Systematic Name:	5-(1,2-dithiolan-3-yl)pentanamide
RefMet Name:	Lipoamide
Synonyms:	Lipoamide; Thioctamide; Thioctic acid amide; alpha-lipoic acid amide; lipoamide; vitamin N [PubChem Synonyms]
Exact Mass:	205.0595 (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:	C8H15NOS2
InChIKey:	FCCDDURTIIUXBY-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	Primary amides [FA0801]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCC(=O)N)CC1CCSS1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	863
LIPID MAPS ID:	LMFA08010006
CHEBI ID:	17460
HMDB ID:	HMDB0000962
KEGG ID:	C00248
Chemspider ID:	840
METLIN ID:	3372
BMRB ID:	bmse000769
NP-MRD ID(NMR):	NP0001201
Plant Metabolite Hub(Pmhub):	MS000008229

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