RefMet Compound Details

MW structure	84319 (View MW Metabolite Database details)
RefMet name	Phe-Asp-Asp
Systematic name	L-Phenylalanyl-L-aspartyl-L-aspartic acid
SMILES	c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	395.132867 (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	C17H21N3O8	View other entries in RefMet with this formula
InChI	InChI=1S/C17H21N3O8/c18-10(6-9-4-2-1-3-5-9)15(25)19-11(7-13(21)22)16(26)20-12(17(27)28)8-14(23)24/h1-5,10-12H,6-8,18H2,(H,19,25)(H ,20,26)(H,21,22)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1
InChIKey	ZENDEDYRYVHBEG-SRVKXCTJSA-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	17747541
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)