Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39076
Common Name:	S-(2-Methylbutanoyl)-dihydrolipoamide
Systematic Name:	S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylbutanethioate
Synonyms:	8-[(2-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide [PubChem Synonyms]
Exact Mass:	291.1327 (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:	C13H25NO2S2
InChIKey:	UFNCWFSSEGPJNL-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CCC(C)C(=O)SCCC(CCCCC(=O)N)S
Studies:	-

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External database links:

PubChem CID:	440565
CHEBI ID:	28692
HMDB ID:	HMDB0006869
KEGG ID:	C05118
Chemspider ID:	389465
MetaCyc ID:	CPD-941
Plant Metabolite Hub(Pmhub):	MS000018573

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