RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0131841
RefMet name	NA-c-L3Y-amide
Alternative name	NAc-L3Y-amide
Systematic name	2-acetamido-N-[1-[[1-[[2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
Synonyms	PubChem Synonyms
Exact mass	561.352634 (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	C29H47N5O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69642 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11- 9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)
InChIKey	BYVOPVHMRPAMSI-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)N)NC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of NA-c-L3Y-amide 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 NA-c-L3Y-amide
External Links
Pubchem CID	443108
ChEBI ID	7190
KEGG ID	C11296
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)