RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199795
RefMet name	Saxagliptin
Systematic name	(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
Synonyms	PubChem Synonyms
Exact mass	315.194677 (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	C18H25N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43670 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	QGJUIPDUBHWZPV-SGTAVMJGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C2CC3(CC1CC(C2)(C3)O)[C@@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C#N)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 Saxagliptin 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 Saxagliptin
External Links
Pubchem CID	11243969
ChEBI ID	71272
HMDB ID	HMDB0015634
Chemspider ID	9419005
EPA CompTox	DTXCID50199130