RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0159474 | |
---|---|---|
RefMet name | Thr-Ala-Asp | |
Systematic name | L-Threonyl-L-alanyl-L-aspartic acid | |
Synonyms | PubChem Synonyms | |
Exact mass | 305.122302 (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 | C11H19N3O7 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 85459 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C11H19N3O7/c1-4(13-10(19)8(12)5(2)15)9(18)14-6(11(20)21)3-7(16)17/h4-6,8,15H,3,12H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)(H,2 0,21)/t4-,5+,6-,8-/m0/s1 | |
InChIKey | NJEMRSFGDNECGF-GCJQMDKQSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)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 Thr-Ala-Asp in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Thr-Ala-Asp | |
External Links | ||
Pubchem CID | 71728360 | |
ChEBI ID | 73655 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |