RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0132607
RefMet name	Pro-Asn-Asp
Systematic name	L-Prolyl-L-asparaginyl-L-aspartic acid
Synonyms	PubChem Synonyms
Exact mass	344.133201 (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	C13H20N4O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	84699 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H20N4O7/c14-9(18)4-7(16-11(21)6-2-1-3-15-6)12(22)17-8(13(23)24)5-10(19)20/h6-8,15H,1-5H2,(H2,14,18)(H,16,21)(H,17,22)( H,19,20)(H,23,24)/t6-,7-,8-/m0/s1
InChIKey	SMCHPSMKAFIERP-FXQIFTODSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Tripeptides
Distribution of Pro-Asn-Asp 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 Pro-Asn-Asp
External Links
Pubchem CID	24997671
ChEBI ID	162104
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)