Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39082
Common Name:	S-Acetyldihydrolipoamide-E
Systematic Name:	8-(acetylsulfanyl)-6-sulfanyloctanamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	249.0857 (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:	C10H19NO2S2
InChIKey:	WXCOTNFMLYTGPZ-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
SMILES:	CC(=O)SCCC(CCCCC(=O)N)S
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24906332
LIPID MAPS ID:	LMFA08020202
CHEBI ID:	50623
HMDB ID:	HMDB0006878
KEGG ID:	C16255
Chemspider ID:	21865772

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	241.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.16 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	2.57
Molar Refractivity:	69.19
Fraction sp3 Carbons:	0.80
sp3 Carbons:	8

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