Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39074
Common Name:	S-(3-Methylbutanoyl)-dihydrolipoamide-E
Systematic Name:	8-[(3-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide
Synonyms:	[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:	KMUSXGCRMMQDBP-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(C)CC(=O)SCCC(CCCCC(=O)N)S
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440566
CHEBI ID:	27462
HMDB ID:	HMDB0006867
KEGG ID:	C05119
Chemspider ID:	389466
Plant Metabolite Hub(Pmhub):	MS000018574

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	293.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.16 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	3.60
Molar Refractivity:	82.98
Fraction sp3 Carbons:	0.85
sp3 Carbons:	11

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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