RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0048934
RefMet name	Asn-Met-Trp
Systematic name	L-Asparaginyl-L-methionyl-L-tryptophan
Synonyms	PubChem Synonyms
Exact mass	449.173292 (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	C20H27N5O5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	80113 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H27N5O5S/c1-31-7-6-15(24-18(27)13(21)9-17(22)26)19(28)25-16(20(29)30)8-11-10-23-14-5-3-2-4-12(11)14/h2-5,10,13,15-16,2 3H,6-9,21H2,1H3,(H2,22,26)(H,24,27)(H,25,28)(H,29,30)/t13-,15-,16-/m0/s1
InChIKey	LANZYLJEHLBUPR-BPUTZDHNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CSCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)[C@H](CC(=O)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	Tripeptides
Distribution of Asn-Met-Trp 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 Asn-Met-Trp
External Links
Pubchem CID	145454213
ChEBI ID	159989
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)