RefMet Compound Details

RefMet ID	RM0028251
MW structure	82754 (View MW Metabolite Database details)
RefMet name	Ile-Cys-Tyr
Systematic name	L-Isoleucyl-L-cysteinyl-L-tyrosine
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	397.167144 (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	C18H27N3O5S	View other entries in RefMet with this formula
InChI	InChI=1S/C18H27N3O5S/c1-3-10(2)15(19)17(24)21-14(9-27)16(23)20-13(18(25)26)8-11-4-6-12(22)7-5-11/h4-7,10,13-15,22,27H,3,8-9,19H2,1 -2H3,(H,20,23)(H,21,24)(H,25,26)/t10-,13-,14-,15-/m0/s1
InChIKey	VCYVLFAWCJRXFT-HJPIBITLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Tripeptides
Pubchem CID	145456109
ChEBI ID	158324
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)