RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159034
RefMet name	Trp-Asn-Ile
Systematic name	L-Tryptophanyl-L-asparaginyl-L-isoleucine
Synonyms	PubChem Synonyms
Exact mass	431.216870 (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	C21H29N5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	85905 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H29N5O5/c1-3-11(2)18(21(30)31)26-20(29)16(9-17(23)27)25-19(28)14(22)8-12-10-24-15-7-5-4-6-13(12)15/h4-7,10-11,14,16,18 ,24H,3,8-9,22H2,1-2H3,(H2,23,27)(H,25,28)(H,26,29)(H,30,31)/t11-,14-,16-,18-/m0/s1
InChIKey	LAIUAVGWZYTBKN-VHWLVUOQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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 Trp-Asn-Ile 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-Asn-Ile
External Links
Pubchem CID	101956149
ChEBI ID	164492
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)