RefMet Compound Details

RefMet ID	RM0131099
MW structure	83035 (View MW Metabolite Database details)
RefMet name	Ile-Tyr-Val
Systematic name	L-Isoleucyl-L-tyrosyl-L-valine
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C(C)C)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	393.226372 (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	C20H31N3O5	View other entries in RefMet with this formula
InChI	InChI=1S/C20H31N3O5/c1-5-12(4)16(21)19(26)22-15(10-13-6-8-14(24)9-7-13)18(25)23-17(11(2)3)20(27)28/h6-9,11-12,15-17,24H,5,10,21H2, 1-4H3,(H,22,26)(H,23,25)(H,27,28)/t12-,15-,16-,17-/m0/s1
InChIKey	WRDTXMBPHMBGIB-STECZYCISA-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	145456324
ChEBI ID	158887
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)