RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0021847 | |
|---|---|---|
| RefMet name | D-Alanine | |
| Systematic name | (2R)-2-aminopropanoic acid | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 89.047679 (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 | C3H7NO2 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 37719 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 | |
| InChIKey | QNAYBMKLOCPYGJ-UWTATZPHSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | C[C@H](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 | Amino acids | |
| Distribution of D-Alanine 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 D-Alanine | |
| External Links | ||
| Pubchem CID | 71080 | |
| ChEBI ID | 15570 | |
| KEGG ID | C00133 | |
| HMDB ID | HMDB0001310 | |
| Chemspider ID | 64234 | |
| MetaCyc ID | D-ALANINE | |
| EPA CompTox | DTXCID4011255 | |
| Spectral data for D-Alanine standards | ||
| BMRB ID(NMR) | View NMR spectra | |
| NP-MRD ID(NMR) | View NMR spectra | |
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
