RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0046739 | |
---|---|---|
RefMet name | Ala-Thr-Gln | |
Systematic name | L-Alanyl-L-threonyl-L-glutamine | |
Synonyms | PubChem Synonyms | |
Exact mass | 318.153936 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C12H22N4O6 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 79381 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C12H22N4O6/c1-5(13)10(19)16-9(6(2)17)11(20)15-7(12(21)22)3-4-8(14)18/h5-7,9,17H,3-4,13H2,1-2H3,(H2,14,18)(H,15,20)(H,16,1 9)(H,21,22)/t5-,6+,7-,9-/m0/s1 | |
InChIKey | HCBKAOZYACJUEF-XQXXSGGOSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)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-Thr-Gln 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-Thr-Gln | |
External Links | ||
Pubchem CID | 145453676 | |
ChEBI ID | 158531 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |