RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0052728
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37314 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZAHDXEIQWWLQQL-IHRRRGAJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Deoxypyridinoline in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Deoxypyridinoline
External Links
Pubchem CID	53477703
ChEBI ID	89510
HMDB ID	HMDB0000569
Chemspider ID	9479456
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)