RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0137841 | |
---|---|---|
RefMet name | Cys-Gln-Glu | |
Systematic name | L-Cysteinyl-L-glutaminyl-L-glutamic acid | |
Synonyms | PubChem Synonyms | |
Exact mass | 378.120923 (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 | C13H22N4O7S | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 80762 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C13H22N4O7S/c14-6(5-25)11(21)16-7(1-3-9(15)18)12(22)17-8(13(23)24)2-4-10(19)20/h6-8,25H,1-5,14H2,(H2,15,18)(H,16,21)(H,17 ,22)(H,19,20)(H,23,24)/t6-,7-,8-/m0/s1 | |
InChIKey | MBILEVLLOHJZMG-FXQIFTODSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C(CC(=O)N)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CS)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 Cys-Gln-Glu 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 Cys-Gln-Glu | |
External Links | ||
Pubchem CID | 145454708 | |
ChEBI ID | 161273 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |