RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0129422
RefMet name	Trp-Trp-Ser
Systematic name	L-Tryptophanyl-L-tryptophanyl-L-serine
Synonyms	PubChem Synonyms
Exact mass	477.201220 (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	C25H27N5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	86211 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H27N5O5/c26-18(9-14-11-27-19-7-3-1-5-16(14)19)23(32)29-21(24(33)30-22(13-31)25(34)35)10-15-12-28-20-8-4-2-6-17(15)20/h 1-8,11-12,18,21-22,27-28,31H,9-10,13,26H2,(H,29,32)(H,30,33)(H,34,35)/t18-,21-,22-/m0/s1
InChIKey	YCEHCFIOIYNQTR-NYVOZVTQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CO)C(=O)O)N)c[nH]2 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-Trp-Ser 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-Trp-Ser
External Links
Pubchem CID	145458518
ChEBI ID	164888
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)