RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0136129 | |
---|---|---|
RefMet name | Aspirin | |
Systematic name | 2-(acetyloxy)benzoic acid | |
Synonyms | PubChem Synonyms | |
Exact mass | 180.042260 (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 | C9H8O4 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 37905 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) | |
InChIKey | BSYNRYMUTXBXSQ-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | CC(=O)Oc1ccccc1C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Benzenoids | |
Main Class | Benzenes | |
Sub Class | Hydroxybenzoic acids | |
Distribution of Aspirin 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 Aspirin | |
External Links | ||
Pubchem CID | 2244 | |
ChEBI ID | 15365 | |
KEGG ID | C01405 | |
HMDB ID | HMDB0001879 | |
Chemspider ID | 2157 | |
MetaCyc ID | CPD-524 | |
EPA CompTox | DTXCID50108 | |
Spectral data for Aspirin standards | ||
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |