RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0129158
RefMet name	Thr-Trp-Ala
Systematic name	L-Threonyl-L-tryptophanyl-L-alanine
Synonyms	PubChem Synonyms
Exact mass	376.174671 (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	C18H24N4O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	85796 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H24N4O5/c1-9(18(26)27)21-16(24)14(22-17(25)15(19)10(2)23)7-11-8-20-13-6-4-3-5-12(11)13/h3-6,8-10,14-15,20,23H,7,19H2,1 -2H3,(H,21,24)(H,22,25)(H,26,27)/t9-,10+,14-,15-/m0/s1
InChIKey	FBQHKSPOIAFUEI-OWLDWWDNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]([C@@H](C)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	Tripeptides
Distribution of Thr-Trp-Ala 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-Trp-Ala
External Links
Pubchem CID	145458215
ChEBI ID	164281
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)