RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128963
RefMet name	Trp-Thr-Trp
Systematic name	L-Tryptophanyl-L-threonyl-L-tryptophan
Synonyms	PubChem Synonyms
Exact mass	491.216870 (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	C26H29N5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	86193 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H29N5O5/c1-14(32)23(31-24(33)19(27)10-15-12-28-20-8-4-2-6-17(15)20)25(34)30-22(26(35)36)11-16-13-29-21-9-5-3-7-18(16)2 1/h2-9,12-14,19,22-23,28-29,32H,10-11,27H2,1H3,(H,30,34)(H,31,33)(H,35,36)/t14-,19+,22+,23+/m1/s1
InChIKey	SUGLEXVWEJOCGN-ONUFPDRFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]([C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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 Trp-Thr-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 Trp-Thr-Trp
External Links
Pubchem CID	145458505
ChEBI ID	164870
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)