Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA08010006
Common Name	lipoamide
Systematic Name	5-(1,2-dithiolan-3-yl)pentanamide
Synonyms	Lipoamide; Thioctamide; Thioctic acid amide; α-lipoic acid amide; lipoamide; vitamin N
Exact Mass	205.0595 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C8H15NOS2
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	Primary amides [FA0801]
Alternative Classes	Thia fatty acids[FA0113], Carbocyclic fatty acids[FA0114]
PubChem CID	863
KEGG ID	C00248
HMDB ID	HMDB0000962
CHEBI ID	17460
InChIKey	FCCDDURTIIUXBY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) Click to highlight InChI
SMILES	C1CSSC1CCCCC(=O)N Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Ion mobility	View Ion mobility data
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 12 Rings 1 Aromatic Rings 0 Rotatable Bonds 5   van der Waals Molecular Volume 188.77 Topological Polar Surface Area 43.09 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 1   logP 2.76 Molar Refractivity 57.12