RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0129023
RefMet name	Thr-Asn-Asp
Systematic name	L-Threonyl-L-asparaginyl-L-aspartic acid
Synonyms	PubChem Synonyms
Exact mass	348.128116 (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	C12H20N4O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	85499 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H20N4O8/c1-4(17)9(14)11(22)15-5(2-7(13)18)10(21)16-6(12(23)24)3-8(19)20/h4-6,9,17H,2-3,14H2,1H3,(H2,13,18)(H,15,22)(H, 16,21)(H,19,20)(H,23,24)/t4-,5+,6+,9+/m1/s1
InChIKey	YLXAMFZYJTZXFH-OLHMAJIHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O 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 Thr-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 Thr-Asn-Asp
External Links
Pubchem CID	145457968
ChEBI ID	163694
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)