RefMet Compound Details

MW structure	37314 (View MW Metabolite Database details)
RefMet name	Deoxypyridinoline
Systematic name	4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxylatopropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium
SMILES	C(CC[n+]1cc(CC[C@@H](C(=O)[O-])N)c(C[C@@H](C(=O)O)N)c(c1)O)C[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	412.195799 (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	C18H28N4O7	View other entries in RefMet with this formula
InChI
InChIKey	ZAHDXEIQWWLQQL-IHRRRGAJSA-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	53477703
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)