RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137307
RefMet name	NA-c-L4Y-amide
Alternative name	NAc-L4Y-amide
Systematic name	2-acetamido-N-[1-[[1-[[1-[[2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
Synonyms	PubChem Synonyms
Exact mass	674.436698 (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	C35H58N6O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69641 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)4 4)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)
InChIKey	UDNYENJTSAIONB-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(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-L4Y-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-L4Y-amide
External Links
Pubchem CID	443107
ChEBI ID	7189
KEGG ID	C11295
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)