RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0135920 | |
|---|---|---|
| RefMet name | N-Acetylneuraminic acid | |
| Systematic name | (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 309.105984 (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 | C11H19NO9 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 37150 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+, 7+,8+,9+,11-/m0/s1 | |
| InChIKey | SQVRNKJHWKZAKO-PFQGKNLYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC(=O)N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Carbohydrates | |
| Main Class | Monosaccharides | |
| Sub Class | Sugar acids | |
| Distribution of N-Acetylneuraminic acid 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 N-Acetylneuraminic acid | |
| External Links | ||
| Pubchem CID | 445063 | |
| ChEBI ID | 45744 | |
| KEGG ID | C19910 | |
| HMDB ID | HMDB0000230 | |
| Chemspider ID | 392810 | |
| Spectral data for N-Acetylneuraminic acid standards | ||
| 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) | |
