RefMet Compound Details

MW structure	70501 (View MW Metabolite Database details)
RefMet name	Curacin A
Systematic name	(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyl-tetradeca-1,5,7,13-tetraenyl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydrothiazole
SMILES	C=CC[C@@H](CC/C(=C/C=C/CC/C=C\[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)/C)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	373.243936 (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	C23H35NOS	View other entries in RefMet with this formula
InChI	InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14- 17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1
InChIKey	LUEYTMPPCOCKBX-KWYHTCOPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organosulfur compounds
Main Class	Organosulfur compounds
Sub Class	Imidothiolactones
Pubchem CID	5281967
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)