RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0014259
RefMet name	Ala-Ala-Ile
Systematic name	L-Alanyl-L-alanyl-L-isoleucine
Synonyms	PubChem Synonyms
Exact mass	273.168857 (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	C12H23N3O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	79065 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H23N3O4/c1-5-6(2)9(12(18)19)15-11(17)8(4)14-10(16)7(3)13/h6-9H,5,13H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t6-,7-,8-,9-/m 0/s1
InChIKey	LGQPPBQRUBVTIF-JBDRJPRFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)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 Ala-Ala-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 Ala-Ala-Ile
External Links
Pubchem CID	139789064
ChEBI ID	157923
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)