RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0109197
RefMet name	Thiolactomycin
Systematic name	(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one
Synonyms	PubChem Synonyms
Exact mass	210.071452 (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	C11H14O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69921 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/b7-6+/t11-/m1/s1
InChIKey	HGCGJTZCWZFGBT-XUIVZRPNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C/C(=C/[C@]1(C)C(=O)C(=C(O)S1)C)/C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Dihydrothiophenes
Sub Class	Dihydrothiophenes
Distribution of Thiolactomycin 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 Thiolactomycin
External Links
Pubchem CID	135403829
ChEBI ID	46116
KEGG ID	C11165
MetaCyc ID	CPD0-1242
EPA CompTox	DTXCID20810345
Spectral data for Thiolactomycin standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)