RefMet Compound Details

MW structure	78596 (View MW Metabolite Database details)
RefMet name	4-Methylthiobutylhydroximoyl-cysteinylglycine
Systematic name	2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(3-methylsulfanylpropyl)carbonimidoyl]sulfanyl-propanoyl]amino]acetate
SMILES	CSCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	309.081701 (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	C10H19N3O4S2	View other entries in RefMet with this formula
InChI	InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/b13-8+/t7-/m0/s1
InChIKey	CRFBBNBNLWWNBP-AXGKHFFLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Dipeptides
Pubchem CID	90658958
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)