RefMet Compound Details

RefMet ID	RM0128863
MW structure	71843 (View MW Metabolite Database details)
RefMet name	N-AcetylCilastatin
Systematic name	(Z)-7-[[(2S)-2-acetamido-2-carboxy-ethyl]thio]-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
SMILES	CC(=O)N[C@H](CSCCCC/C=C(/C(=O)O)NC(=O)[C@H]1CC1(C)C)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	400.166810 (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	C18H28N2O6S	View other entries in RefMet with this formula
InChI	InChI=1S/C18H28N2O6S/c1-11(21)19-14(17(25)26)10-27-8-6-4-5-7-13(16(23)24)20-15(22)12-9-18(12,2)3/h7,12,14H,4-6,8-10H2,1-3H3,(H,19, 21)(H,20,22)(H,23,24)(H,25,26)/b13-7-/t12-,14-/m1/s1
InChIKey	SEQPPJZLZIXXRN-FZKSUDTASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	6438579
ChEBI ID	165871
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)