RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138994
RefMet name	Tiagabine
Systematic name	(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	375.132673 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H25NO2S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43175 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H 3,(H,22,23)/t16-/m1/s1
InChIKey	PBJUNZJWGZTSKL-MRXNPFEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(=O)O)c1c(C)ccs1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Lysine alkaloids
Sub Class	Piperidine alkaloids
Distribution of Tiagabine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Tiagabine
External Links
Pubchem CID	60648
ChEBI ID	9586
KEGG ID	C07503
HMDB ID	HMDB0015042
Chemspider ID	54661
EPA CompTox	DTXCID20196994
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)